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Cd2AgMoH8

Alexandria ALEX

Alex-ID: agm007528126 · 空间群: I-4m2 (#119)

基础信息

化学式
Cd2AgMoH8
Alex-ID
agm007528126
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
110.03
ų
晶胞参数 a
5.9287
Å
晶胞参数 b
5.9287
Å
晶胞参数 c
5.9287
Å
α 角
132.83
°
β 角
132.83
°
γ 角
68.92
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2AgMoH8
Cd
2.00 · 16.7%
Ag
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3741
eV/atom
形成能
0.3147
eV/atom
校正后总能量
-37.6707
eV
原始总能量
-37.6707
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
2.8026
总磁矩
0.2885
μB

其他信息

原型 ID

ABC2D8_296_spg119

分解产物

CdAg3 CdH4 Ag MoH

计算时间

2024-02-08 02:32:28

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: agm007528126).

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 agm007528126
data_agm007528126
_cell_length_a     5.92870
_cell_length_b     5.92870
_cell_length_c     5.92870
_cell_angle_alpha  132.82788
_cell_angle_beta   132.82788
_cell_angle_gamma  68.92458
_cell_volume       110.03276
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  H1 H 0.83340 0.37845 0.98833 1.00000
  H2 H 0.39011 0.37845 0.54505 1.00000
  H3 H 0.15493 0.16660 0.54505 1.00000
  H4 H 0.62155 0.60989 0.45495 1.00000
  H5 H 0.39011 0.84507 0.01167 1.00000
  H6 H 0.15493 0.60989 0.98833 1.00000
  H7 H 0.83340 0.84507 0.45495 1.00000
  H8 H 0.62155 0.16660 0.01167 1.00000
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