导航

HEAS Data Platform · 材料科学计算数据库

LaH4Au

Alexandria ALEX

Alex-ID: agm005771828 · 空间群: Immm (#71)

基础信息

化学式
LaH4Au
Alex-ID
agm005771828
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
68.69
ų
晶胞参数 a
4.0952
Å
晶胞参数 b
4.6474
Å
晶胞参数 c
4.6474
Å
α 角
65.66
°
β 角
63.94
°
γ 角
63.94
°

组成

元素组成(原子分数)
组成信息
化学式
LaH4Au
La
1.00 · 16.7%
H
4.00 · 66.7%
Au
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1331
eV/atom
形成能
-0.3456
eV/atom
校正后总能量
-23.2375
eV
原始总能量
-23.2375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2751
eV
费米能级态密度
0.6595
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1697_spg71

分解产物

H6Au LaH3 La14Au51

计算时间

2023-07-10 00:17:53.334969

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: agm005771828).

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 agm005771828
data_agm005771828
_cell_length_a     4.09518
_cell_length_b     4.64736
_cell_length_c     4.64737
_cell_angle_alpha  65.65651
_cell_angle_beta   63.93887
_cell_angle_gamma  63.93880
_cell_volume       68.69294
_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 0.00187 0.50272 0.49870 1.00000
  H1 H 0.67741 0.09814 0.55504 1.00000
  H2 H 0.32631 0.90729 0.44237 1.00000
  H3 H 0.32629 0.44639 0.90327 1.00000
  H4 H 0.67740 0.55905 0.09413 1.00000
  Au1 Au 0.50188 0.00270 0.99869 1.00000
获取直接链接