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LaAl2InH8

Alexandria ALEX

Alex-ID: agm007281972 · 空间群: P-1 (#2)

基础信息

化学式
LaAl2InH8
Alex-ID
agm007281972
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
145.93
ų
晶胞参数 a
4.1611
Å
晶胞参数 b
4.2796
Å
晶胞参数 c
9.6731
Å
α 角
92.00
°
β 角
98.83
°
γ 角
120.14
°

组成

元素组成(原子分数)
组成信息
化学式
LaAl2InH8
La
1.00 · 8.3%
Al
2.00 · 16.7%
In
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1790
eV/atom
形成能
-0.1442
eV/atom
校正后总能量
-42.8360
eV
原始总能量
-42.8360
eV

电子结构

间接带隙
0.0334
eV
直接带隙
0.5810
eV
费米能级态密度
0.9687
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_30_spg2

分解产物

AlH3 LaAlH6 In Al

计算时间

2025-05-27 06:36:22

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: agm007281972).

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 agm007281972
data_agm007281972
_cell_length_a     4.16113
_cell_length_b     4.27958
_cell_length_c     9.67306
_cell_angle_alpha  91.99511
_cell_angle_beta   98.82810
_cell_angle_gamma  120.14207
_cell_volume       145.93288
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.53529 0.25202 0.75603 1.00000
  Al2 Al 0.46471 0.74798 0.24397 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34047 0.67059 0.03320 1.00000
  H2 H 0.92015 0.22644 0.77013 1.00000
  H3 H 0.18040 0.87660 0.79482 1.00000
  H4 H 0.65953 0.32941 0.96680 1.00000
  H5 H 0.81960 0.12340 0.20518 1.00000
  H6 H 0.07985 0.77356 0.22987 1.00000
  H7 H 0.42526 0.35092 0.21547 1.00000
  H8 H 0.57474 0.64908 0.78453 1.00000
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