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TaCdH6

Alexandria ALEX

Alex-ID: agm076209524 · 空间群: Cm (#8)

基础信息

化学式
TaCdH6
Alex-ID
agm076209524
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
74.77
ų
晶胞参数 a
5.9563
Å
晶胞参数 b
5.7095
Å
晶胞参数 c
3.0748
Å
α 角
57.43
°
β 角
74.94
°
γ 角
58.10
°

组成

元素组成(原子分数)
组成信息
化学式
TaCdH6
Ta
1.00 · 12.5%
Cd
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1082
eV/atom
形成能
-0.0023
eV/atom
校正后总能量
-32.2332
eV
原始总能量
-32.2332
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
1.6384
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1107_spg2

分解产物

TaH2 CdH4

计算时间

2025-06-26 14:36:31

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: agm076209524).

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 agm076209524
data_agm076209524
_cell_length_a     5.95634
_cell_length_b     5.70949
_cell_length_c     3.07483
_cell_angle_alpha  57.42980
_cell_angle_beta   74.94027
_cell_angle_gamma  58.09871
_cell_volume       74.76798
_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
  Ta1 Ta 0.29901 0.29440 0.97821 1.00000
  Cd1 Cd 0.68687 0.54274 0.53550 1.00000
  H1 H 0.29067 0.05137 0.72533 1.00000
  H2 H 0.64559 0.97933 0.11864 1.00000
  H3 H 0.12041 0.55973 0.30279 1.00000
  H4 H 0.50830 0.30649 0.36063 1.00000
  H5 H 0.95074 0.32602 0.12051 1.00000
  H6 H 0.24840 0.68992 0.60840 1.00000
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