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LaMg(H3Au)2

Alexandria ALEX

Alex-ID: agm007997499 · 空间群: C2/c (#15)

基础信息

化学式
LaMg(H3Au)2
Alex-ID
agm007997499
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
230.16
ų
晶胞参数 a
6.3229
Å
晶胞参数 b
6.3229
Å
晶胞参数 c
5.9938
Å
α 角
79.17
°
β 角
100.83
°
γ 角
86.89
°

组成

元素组成(原子分数)
组成信息
化学式
LaMg(H3Au)2
La
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1133
eV/atom
形成能
-0.3123
eV/atom
校正后总能量
-71.2756
eV
原始总能量
-71.2756
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
2.7710
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

MgH6 LaH3 MgAu3 H6Au

计算时间

2025-05-27 03:13:42

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: agm007997499).

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 agm007997499
data_agm007997499
_cell_length_a     6.32290
_cell_length_b     6.32290
_cell_length_c     5.99376
_cell_angle_alpha  79.16742
_cell_angle_beta   100.83258
_cell_angle_gamma  86.89437
_cell_volume       230.16410
_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 0.68081 0.68081 0.25000 1.00000
  La2 La 0.31919 0.31919 0.75000 1.00000
  Mg1 Mg 0.08182 0.08182 0.25000 1.00000
  Mg2 Mg 0.91818 0.91818 0.75000 1.00000
  H1 H 0.82984 0.97565 0.39245 1.00000
  H2 H 0.97565 0.82984 0.10755 1.00000
  H3 H 0.17016 0.02435 0.60755 1.00000
  H4 H 0.02435 0.17016 0.89245 1.00000
  H5 H 0.65432 0.32412 0.52582 1.00000
  H6 H 0.32412 0.65432 0.97418 1.00000
  H7 H 0.34568 0.67588 0.47418 1.00000
  H8 H 0.67588 0.34568 0.02582 1.00000
  H9 H 0.39987 0.03267 0.13136 1.00000
  H10 H 0.03267 0.39987 0.36864 1.00000
  H11 H 0.60013 0.96733 0.86864 1.00000
  H12 H 0.96733 0.60013 0.63136 1.00000
  Au1 Au 0.82122 0.46230 0.82089 1.00000
  Au2 Au 0.46230 0.82122 0.67911 1.00000
  Au3 Au 0.17878 0.53770 0.17911 1.00000
  Au4 Au 0.53770 0.17878 0.32089 1.00000
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