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Th6CoSe5

Alexandria ALEX

Alex-ID: agm024993874 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th6CoSe5
Alex-ID
agm024993874
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
314.53
ų
晶胞参数 a
9.4245
Å
晶胞参数 b
9.4245
Å
晶胞参数 c
8.6942
Å
α 角
77.15
°
β 角
102.85
°
γ 角
155.27
°

组成

元素组成（原子分数）
组成信息
化学式
Th6CoSe5
Th
6.00 · 50.0%
Co
1.00 · 8.3%
Se
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
-1.3395
eV/atom
校正后总能量
-85.1848
eV
原始总能量
-85.1848
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
9.6134
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Th3CoSe2 Th8CoSe7

计算时间

2024-12-10 17:22:17

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: agm024993874).

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 agm024993874
data_agm024993874
_cell_length_a     9.42445
_cell_length_b     9.42445
_cell_length_c     8.69417
_cell_angle_alpha  77.14956
_cell_angle_beta   102.85044
_cell_angle_gamma  155.27304
_cell_volume       314.53071
_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
  Th1 Th 0.34056 0.65944 0.92073 1.00000
  Th2 Th 0.66678 0.33322 0.58339 1.00000
  Th3 Th 0.65944 0.34056 0.07927 1.00000
  Th4 Th 0.99902 0.00098 0.21632 1.00000
  Th5 Th 0.00098 0.99902 0.78368 1.00000
  Th6 Th 0.33322 0.66678 0.41661 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.83054 0.16946 0.16591 1.00000
  Se3 Se 0.16946 0.83054 0.83409 1.00000
  Se4 Se 0.83402 0.16598 0.66671 1.00000
  Se5 Se 0.16598 0.83402 0.33329 1.00000
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