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Li2GaH8S

Alexandria ALEX

Alex-ID: agm007259207 · 空间群: P1 (#1)

基础信息

化学式
Li2GaH8S
Alex-ID
agm007259207
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
138.54
ų
晶胞参数 a
3.6461
Å
晶胞参数 b
5.5809
Å
晶胞参数 c
7.2493
Å
α 角
82.68
°
β 角
71.63
°
γ 角
84.06
°

组成

元素组成(原子分数)
组成信息
化学式
Li2GaH8S
Li
2.00 · 16.7%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1062
eV/atom
形成能
-0.2949
eV/atom
校正后总能量
-40.4413
eV
原始总能量
-39.7778
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
1.0401
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2284_spg1

分解产物

GaH9 GaH6 Li2S

计算时间

2024-10-25 04:52:59.818198

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: agm007259207).

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 agm007259207
data_agm007259207
_cell_length_a     3.64610
_cell_length_b     5.58089
_cell_length_c     7.24925
_cell_angle_alpha  82.68358
_cell_angle_beta   71.63221
_cell_angle_gamma  84.06270
_cell_volume       138.54166
_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
  Li1 Li 0.02595 0.39313 0.74407 1.00000
  Li2 Li 0.76610 0.72451 0.06447 1.00000
  Ga1 Ga 0.97606 0.14997 0.14541 1.00000
  H1 H 0.73959 0.39238 0.23059 1.00000
  H2 H 0.00038 0.07740 0.62404 1.00000
  H3 H 0.92600 0.12553 0.93301 1.00000
  H4 H 0.46962 0.82168 0.71113 1.00000
  H5 H 0.24152 0.53938 0.43202 1.00000
  H6 H 0.77141 0.91341 0.27430 1.00000
  H7 H 0.10311 0.12630 0.51930 1.00000
  H8 H 0.05231 0.61077 0.47726 1.00000
  S1 S 0.42795 0.62550 0.84445 1.00000
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