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SrLiH4

Alexandria ALEX

Alex-ID: agm096366553 · 空间群: Cmmm (#65)

基础信息

化学式
SrLiH4
Alex-ID
agm096366553
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
59.74
ų
晶胞参数 a
3.9456
Å
晶胞参数 b
3.9458
Å
晶胞参数 c
3.8544
Å
α 角
90.21
°
β 角
90.21
°
γ 角
84.55
°

组成

元素组成(原子分数)
组成信息
化学式
SrLiH4
Sr
1.00 · 16.7%
Li
1.00 · 16.7%
H
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2686
eV/atom
形成能
-0.2293
eV/atom
校正后总能量
-17.9378
eV
原始总能量
-17.9378
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3752
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_82_spg12

分解产物

SrH10 SrLiH3 LiH9

计算时间

2025-06-11 18:07:30

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096366553).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm096366553
data_agm096366553
_cell_length_a     3.94562
_cell_length_b     3.94577
_cell_length_c     3.85438
_cell_angle_alpha  90.20878
_cell_angle_beta   90.20891
_cell_angle_gamma  84.55369
_cell_volume       59.73519
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.65943 0.34050 0.50001 1.00000
  Li1 Li 0.15884 0.84121 0.00002 1.00000
  H1 H 0.07135 0.75121 0.50045 1.00000
  H2 H 0.24869 0.92854 0.49954 1.00000
  H3 H 0.65937 0.84052 0.99990 1.00000
  H4 H 0.15965 0.34069 0.00009 1.00000
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