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CaAl4CdH8

Alexandria ALEX

Alex-ID: agm006952307 · 空间群: R3m (#160)

基础信息

化学式
CaAl4CdH8
Alex-ID
agm006952307
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
169.04
ų
晶胞参数 a
6.7513
Å
晶胞参数 b
6.7513
Å
晶胞参数 c
6.7513
Å
α 角
50.54
°
β 角
50.54
°
γ 角
50.54
°

组成

元素组成(原子分数)
组成信息
化学式
CaAl4CdH8
Ca
1.00 · 7.1%
Al
4.00 · 28.6%
Cd
1.00 · 7.1%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3189
eV/atom
形成能
0.0901
eV/atom
校正后总能量
-42.5646
eV
原始总能量
-42.5646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0686
eV
费米能级态密度
4.4977
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_5_spg160

分解产物

CaAlH5 AlH3 Cd Al

计算时间

2024-01-28 09:46:57.512688

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: agm006952307).

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 agm006952307
data_agm006952307
_cell_length_a     6.75125
_cell_length_b     6.75125
_cell_length_c     6.75125
_cell_angle_alpha  50.54452
_cell_angle_beta   50.54452
_cell_angle_gamma  50.54452
_cell_volume       169.03645
_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 0.99919 0.99919 0.99919 1.00000
  Al1 Al 0.31965 0.31965 0.31965 1.00000
  Al2 Al 0.00378 0.00378 0.50782 1.00000
  Al3 Al 0.50782 0.00378 0.00378 1.00000
  Al4 Al 0.00378 0.50782 0.00378 1.00000
  Cd1 Cd 0.65281 0.65281 0.65281 1.00000
  H1 H 0.73854 0.73854 0.17840 1.00000
  H2 H 0.17840 0.73854 0.73854 1.00000
  H3 H 0.73854 0.17840 0.73854 1.00000
  H4 H 0.78335 0.78335 0.78335 1.00000
  H5 H 0.26152 0.26152 0.83292 1.00000
  H6 H 0.83292 0.26152 0.26152 1.00000
  H7 H 0.26152 0.83292 0.26152 1.00000
  H8 H 0.21817 0.21817 0.21817 1.00000
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