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TiCdH6

Alexandria ALEX

Alex-ID: agm076254635 · 空间群: Pm (#6)

基础信息

化学式
TiCdH6
Alex-ID
agm076254635
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
80.08
ų
晶胞参数 a
2.9591
Å
晶胞参数 b
5.5103
Å
晶胞参数 c
5.3480
Å
α 角
66.69
°
β 角
89.86
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
TiCdH6
Ti
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
0.1986
eV/atom
形成能
-0.0558
eV/atom
校正后总能量
-28.7031
eV
原始总能量
-28.7031
eV

电子结构

间接带隙
0.2706
eV
直接带隙
0.4357
eV
费米能级态密度
0.4534
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_332_spg2

分解产物

CdH4 TiH2

计算时间

2025-06-26 23:26:07

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: agm076254635).

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 agm076254635
data_agm076254635
_cell_length_a     2.95912
_cell_length_b     5.51027
_cell_length_c     5.34800
_cell_angle_alpha  66.68739
_cell_angle_beta   89.85725
_cell_angle_gamma  89.97021
_cell_volume       80.08253
_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
  Ti1 Ti 0.90599 0.99503 0.92079 1.00000
  Cd1 Cd 0.40846 0.98294 0.43896 1.00000
  H1 H 0.40592 0.17358 0.03443 1.00000
  H2 H 0.40566 0.80928 0.02489 1.00000
  H3 H 0.90603 0.64076 0.03449 1.00000
  H4 H 0.90640 0.68858 0.85639 1.00000
  H5 H 0.40715 0.20619 0.68429 1.00000
  H6 H 0.90438 0.75364 0.25575 1.00000
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