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LaGaH6

Alexandria ALEX

Alex-ID: agm076232490 · 空间群: P1 (#1)

基础信息

化学式
LaGaH6
Alex-ID
agm076232490
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
82.85
ų
晶胞参数 a
4.5483
Å
晶胞参数 b
4.8732
Å
晶胞参数 c
6.2001
Å
α 角
66.49
°
β 角
42.95
°
γ 角
62.88
°

组成

元素组成(原子分数)
组成信息
化学式
LaGaH6
La
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1126
eV/atom
形成能
-0.2441
eV/atom
校正后总能量
-29.3478
eV
原始总能量
-29.3478
eV

电子结构

间接带隙
0.5053
eV
直接带隙
0.5053
eV
费米能级态密度
-0.0042
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_41_spg38

分解产物

LaH3 La(GaH4)3

计算时间

2025-06-27 10:33:24

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: agm076232490).

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 agm076232490
data_agm076232490
_cell_length_a     4.54831
_cell_length_b     4.87321
_cell_length_c     6.20014
_cell_angle_alpha  66.49107
_cell_angle_beta   42.94635
_cell_angle_gamma  62.87781
_cell_volume       82.85082
_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 0.67017 0.54505 0.23755 1.00000
  Ga1 Ga 0.62570 0.84081 0.70671 1.00000
  H1 H 0.31010 0.25948 0.76095 1.00000
  H2 H 0.28273 0.81134 0.68676 1.00000
  H3 H 0.77468 0.12541 0.99999 1.00000
  H4 H 0.05230 0.49953 0.39014 1.00000
  H5 H 0.51716 0.17119 0.14580 1.00000
  H6 H 0.01717 0.99718 0.32210 1.00000
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