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LaH5Au

Alexandria ALEX

Alex-ID: agm007357207 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
LaH5Au
Alex-ID
agm007357207
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
146.49
ų
晶胞参数 a
4.7290
Å
晶胞参数 b
4.5393
Å
晶胞参数 c
8.1830
Å
α 角
106.03
°
β 角
89.66
°
γ 角
118.65
°

组成

元素组成（原子分数）
组成信息
化学式
LaH5Au
La
2.00 · 14.3%
H
10.00 · 71.4%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1268
eV/atom
形成能
-0.2858
eV/atom
校正后总能量
-52.8079
eV
原始总能量
-52.8079
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0354
eV
费米能级态密度
2.5797
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_1555_spg15

分解产物

H6Au LaH3 La14Au51

计算时间

2024-02-10 14:21:37

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: agm007357207).

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 agm007357207
data_agm007357207
_cell_length_a     4.72895
_cell_length_b     4.53927
_cell_length_c     8.18305
_cell_angle_alpha  106.03018
_cell_angle_beta   89.65606
_cell_angle_gamma  118.64512
_cell_volume       146.49107
_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
  La2 La 0.50000 0.00000 0.50000 1.00000
  H1 H 0.35765 0.33739 0.30463 1.00000
  H2 H 0.86806 0.69526 0.47208 1.00000
  H3 H 0.85696 0.32154 0.80474 1.00000
  H4 H 0.75319 0.06500 0.25115 1.00000
  H5 H 0.63299 0.34912 0.02703 1.00000
  H6 H 0.36701 0.65088 0.97297 1.00000
  H7 H 0.24681 0.93500 0.74885 1.00000
  H8 H 0.14304 0.67846 0.19526 1.00000
  H9 H 0.13194 0.30474 0.52792 1.00000
  H10 H 0.64235 0.66261 0.69537 1.00000
  Au1 Au 0.75035 0.48812 0.24985 1.00000
  Au2 Au 0.24965 0.51188 0.75015 1.00000
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