高压下Sr<sub>2</sub>He化合物的晶体结构和物性

王清木; 张盼; 石景明; 李印威

doi:10.11858/gywlxb.20251084

高压下Sr₂He化合物的晶体结构和物性

doi: 10.11858/gywlxb.20251084

王清木^1,,
张盼^2,*, ,,
石景明^1,*, ,,
李印威^1,*, ,

1.
江苏师范大学物理与电子工程学院, 江苏徐州　221116
2.
新疆理工学院理学院, 新疆阿克苏　843100

基金项目: 新疆维吾尔自治区自然科学基金（2023D01C220）；国家自然科学基金（12474012，12174160）

详细信息

作者简介:
王清木（2004－），男，本科，主要从事高压晶体结构设计和电子性质计算研究. E-mail：2950606012@qq.com

通讯作者:
张　盼（1996－），女，硕士，助教，主要从事高压新型矿物的结构设计研究. E-mail：2022158@xjit.edu.cn

石景明（1987－），男，博士，教授，主要从事高压新型矿物的结构设计研究. E-mail：jingmingshi@jsnu.edu.cn

李印威（1984－），男，博士，教授，主要从事高压新型矿物的结构设计研究. E-mail：yinwei_li@jsnu.edu.cn

中图分类号: O521.2
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出版历程
- 收稿日期: 2025-04-30
- 修回日期: 2025-06-23
- 网络出版日期: 2025-06-30

Crystal Structure and Physical Properties of Sr₂He Compound under High Pressure

WANG Qingmu^1
,,
ZHANG Pan^{2,*
, ,},
SHI Jingming^{1,*
, ,},
LI Yinwei^{1,*
, ,}

1.
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, Jiangsu, China
2.
School of Sciences, Xinjiang Institute of Technology, Aksu 843100, Xinjiang, China

摘要

摘要: 采用密度泛函理论框架下的第一性原理计算与CALYPSO晶体结构预测方法相结合，系统探究了惰性元素氦（He）与碱土金属的化合物在高压条件下的结构稳定性。研究发现，在碱土金属中，锶（Sr）与 He 形成的化合物具有相对较低的能量。为此，对400 GPa下Sr₂He的晶体结构进行了预测。电子定域函数和态密度分析表明，Sr与He原子之间不存在形成共价键的趋势。此外，Bader电荷分析显示，Sr原子与He原子之间存在离子键作用，电荷从He转移至Sr，从而为阐明Sr₂He的成键机制提供了关键见解。研究结果揭示了Sr₂He的晶体结构、成键性质及电子特性，为理解此类亚稳材料的稳定性和物理性质提供了理论支撑，并为其实验合成提供了重要指导。
- 高压 /
- 碱土金属 /
- 氦 /
- 第一性原理计算 /
- CALYPSO /
- 结构预测
Abstract: By combining first-principles calculations under the framework of density functional theory (DFT) and the CALYPSO crystal structure prediction method, the structural stability of the inert element helium (He) and alkaline-earth metals under high-pressure conditions has been systematically investigated. The calculations reveal that among the alkaline-earth metals, strontium (Sr) forms compounds with He exhibiting relatively low energy values. Consequently, the crystal structure of Sr₂He at 400 GPa was predicted. Electron localization function (ELF) and density of states (DOS) analyses show no tendency for covalent bond formation between Sr and He atoms. Furthermore, Bader charge analysis reveals ionic bonding between Sr and He atoms, with charge transfer occurring from He to Sr. These results provide key insights into the bonding mechanism of Sr₂He. This study elucidates the crystal structure, bonding nature, and electronic properties of Sr₂He, offering theoretical support for understanding the stability and physical properties of such metastable materials and providing important guidance for their experimental synthesis.
- high pressure /
- alkali-earth metals /
- He /
- first-principles calculation /
- CALYPSO /
- structure prediction

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图 1 Na₂He在300 GPa下的晶体结构（玫红色代表Na原子，灰色代表He原子）

Figure 1. Crystal structure of Na₂He at 300 GPa (Rose red represents Na atoms and grey represents He atoms.)

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图 2 (a) R3m-Sr₂He在200、300和400 GPa下的形成焓，(b) Sr-He原子间距随压力的变化，(c) Sr₂He在400 GPa下的晶体结构（绿色和灰色分别代表Sr原子和He原子）

Figure 2. (a) Formation enthalpy of R3m-Sr₂He at 200, 300, and 400 GPa; (b) evolution of Sr-He bond distance as a function of pressure; (c) crystal structure of Sr₂He at 400 GPa, where green and gray spheres represent Sr and He atoms, respectively

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图 3 R3m-Sr₂He在400 GPa下的声子色散关系

Figure 3. Phonon dispersion of R3m-Sr₂He at 400 GPa

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图 4 Sr₂He化合物在400 GPa下的电子能带

Figure 4. Electronic band structure of Sr₂He at 400 GPa

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图 5 Sr₂He化合物在400 GPa下的态密度分布

Figure 5. Density of states of Sr₂He at 400 GPa

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图 6 Sr₂He在400 GPa下的电子局域函数

Figure 6. Electron localization function of Sr₂He at 400 GPa

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图 7 Sr-He之间的COHP和ICOHP

Figure 7. COHP and ICOHP curves between Sr and He

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表 1 Ba、Be、Cs、Mg、Rb和Sr元素替换Na后的化合物在200和300 GPa压力下的形成焓

Table 1. Formation enthalpies of Ba, Be, Cs, Mg, Rb and Sr after Na replacement at 200 and 300 GPa

Compound	Formation enthalpy/(eV/atom)		Compound	Formation enthalpy/(eV/atom)
Compound	200 GPa	300 GPa	Compound	200 GPa	300 GPa
Na₂He	−0.185692765	−0.356622880	Mg₂He	4.745655837	4.857751318
Ba₂He	3.425471253	4.451063222	Rb₂He	2.225320695	3.149201765
Be₂He	9.452763723	10.218131800	Sr₂He	0.339991367	0.312264493
Cs₂He	3.940463840	5.399894545

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表 2 400 GPa下Sr₂He化合物的晶体结构参数

Table 2. Crystal structure parameters of Sr₂He compound at 400 GPa

Space group	Lattice parameters	Wyckoff position
R3m	a=2.40880 Å b=2.40880 Å c=25.8150 Å α=β=90° γ=120°	Sr1: 3a (0.00000，−0.00000，0.76818)
		Sr2: 3a (0.00000，−0.00000，0.35984)
		Sr3: 3a (0.00000，−0.00000，0.25193)
		Sr4: 3a (0.00000，−0.00000，0.51049)
		He1: 3a (0.00000，−0.00000，0.97281)
		He2: 3a (0.00000，−0.00000，0.63903)

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表 3 R3m-Sr₂He在200～400 GPa下的电荷转移

Table 3. Bader charge transfer values of R3m-Sr₂He under pressures of 200–400 GPa

Phase	Pressure/GPa	Atom	Charge/e
Sr₂He	200	Sr1	0.034740
		Sr2	−0.123743
		Sr3	−0.100587
		Sr4	−0.006534
		He1	0.104386
		He2	0.091738
Sr₂He	300	Sr1	0.030874
		Sr2	−0.115756
		Sr3	−0.103687
		Sr4	0.005565
		He1	0.097306
		He2	0.085698
Sr₂He	400	Sr1	0.027394
		Sr2	−0.102514
		Sr3	−0.113609
		Sr4	0.013318
		He1	0.091454
		He2	0.083956

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