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La(H2Au)4

Alexandria ALEX

Alex-ID: agm007342162 · 空间群: P1 (#1)

基础信息

化学式
La(H2Au)4
Alex-ID
agm007342162
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
157.69
ų
晶胞参数 a
5.0166
Å
晶胞参数 b
5.2478
Å
晶胞参数 c
7.0979
Å
α 角
117.17
°
β 角
90.83
°
γ 角
105.94
°

组成

元素组成(原子分数)
组成信息
化学式
La(H2Au)4
La
1.00 · 7.7%
H
8.00 · 61.5%
Au
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1623
eV/atom
形成能
-0.0877
eV/atom
校正后总能量
-45.0946
eV
原始总能量
-45.0946
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
2.3708
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_674_spg5

分解产物

H6Au LaH3 La14Au51

计算时间

2025-05-27 07:46:45

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: agm007342162).

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 agm007342162
data_agm007342162
_cell_length_a     5.01658
_cell_length_b     5.24783
_cell_length_c     7.09794
_cell_angle_alpha  117.17149
_cell_angle_beta   90.83418
_cell_angle_gamma  105.93911
_cell_volume       157.69495
_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 0.41534 0.74907 0.01977 1.00000
  H1 H 0.52359 0.34857 0.69093 1.00000
  H2 H 0.56759 0.76802 0.36902 1.00000
  H3 H 0.67828 0.90104 0.78504 1.00000
  H4 H 0.69870 0.28586 0.32209 1.00000
  H5 H 0.34971 0.26019 0.05203 1.00000
  H6 H 0.93088 0.78434 0.12547 1.00000
  H7 H 0.03501 0.32774 0.76481 1.00000
  H8 H 0.20014 0.57910 0.54299 1.00000
  Au1 Au 0.01877 0.08251 0.91454 1.00000
  Au2 Au 0.87124 0.41999 0.59789 1.00000
  Au3 Au 0.38516 0.93848 0.57965 1.00000
  Au4 Au 0.82560 0.55507 0.23578 1.00000
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