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MgH8Au2S

Alexandria ALEX

Alex-ID: agm007197905 · 空间群: P-1 (#2)

基础信息

化学式
MgH8Au2S
Alex-ID
agm007197905
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
133.58
ų
晶胞参数 a
6.1957
Å
晶胞参数 b
4.9761
Å
晶胞参数 c
5.5674
Å
α 角
81.81
°
β 角
127.94
°
γ 角
98.58
°

组成

元素组成(原子分数)
组成信息
化学式
MgH8Au2S
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%
S
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3586
eV/atom
形成能
0.0423
eV/atom
校正后总能量
-37.6866
eV
原始总能量
-37.0231
eV

电子结构

间接带隙
0.0194
eV
直接带隙
0.3956
eV
费米能级态密度
0.6420
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_544_spg10

分解产物

H6Au MgS Au

计算时间

2024-01-28 15:34:48.073623

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: agm007197905).

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 agm007197905
data_agm007197905
_cell_length_a     6.19572
_cell_length_b     4.97614
_cell_length_c     5.56743
_cell_angle_alpha  81.80965
_cell_angle_beta   127.93780
_cell_angle_gamma  98.58299
_cell_volume       133.57603
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92066 0.11731 0.28135 1.00000
  H2 H 0.02746 0.61328 0.21061 1.00000
  H3 H 0.07934 0.88269 0.71865 1.00000
  H4 H 0.61216 0.13862 0.32163 1.00000
  H5 H 0.38784 0.86138 0.67837 1.00000
  H6 H 0.39803 0.29261 0.95777 1.00000
  H7 H 0.60197 0.70739 0.04223 1.00000
  H8 H 0.97254 0.38672 0.78939 1.00000
  Au1 Au 0.76512 0.40459 0.15872 1.00000
  Au2 Au 0.23488 0.59541 0.84128 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
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