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CaCdH4

Alexandria ALEX

Alex-ID: agm007364549 · 空间群: Cm (#8)

基础信息

化学式
CaCdH4
Alex-ID
agm007364549
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
142.43
ų
晶胞参数 a
3.7051
Å
晶胞参数 b
6.8027
Å
晶胞参数 c
6.0129
Å
α 角
101.97
°
β 角
90.00
°
γ 角
105.77
°

组成

元素组成(原子分数)
组成信息
化学式
CaCdH4
Ca
2.00 · 16.7%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1198
eV/atom
形成能
-0.2362
eV/atom
校正后总能量
-34.6041
eV
原始总能量
-34.6041
eV

电子结构

间接带隙
1.8685
eV
直接带隙
2.7492
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1707_spg74

分解产物

CaH10 Cd CaH2

计算时间

2024-02-09 12:31:29

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: agm007364549).

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 agm007364549
data_agm007364549
_cell_length_a     3.70509
_cell_length_b     6.80269
_cell_length_c     6.01294
_cell_angle_alpha  101.96539
_cell_angle_beta   89.99549
_cell_angle_gamma  105.76582
_cell_volume       142.42857
_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
  Ca1 Ca 0.37455 0.74845 0.66161 1.00000
  Ca2 Ca 0.62234 0.24543 0.28431 1.00000
  Cd1 Cd 0.10732 0.21611 0.81382 1.00000
  Cd2 Cd 0.89099 0.78040 0.19569 1.00000
  H1 H 0.19568 0.39281 0.10370 1.00000
  H2 H 0.80064 0.60083 0.41916 1.00000
  H3 H 0.18067 0.36122 0.57326 1.00000
  H4 H 0.83513 0.66925 0.88613 1.00000
  H5 H 0.03616 0.07268 0.20378 1.00000
  H6 H 0.96860 0.93693 0.64131 1.00000
  H7 H 0.55621 0.11314 0.89409 1.00000
  H8 H 0.43170 0.86274 0.32513 1.00000
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