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Th3CoSe2

Alexandria ALEX

Alex-ID: agm005756948 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th3CoSe2
Alex-ID
agm005756948
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
313.52
ų
晶胞参数 a
7.2057
Å
晶胞参数 b
7.4109
Å
晶胞参数 c
7.1792
Å
α 角
80.59
°
β 角
59.88
°
γ 角
70.99
°

组成

元素组成（原子分数）
组成信息
化学式
Th3CoSe2
Th
6.00 · 50.0%
Co
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1653
eV/atom
校正后总能量
-86.7279
eV
原始总能量
-86.7279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0706
eV
费米能级态密度
6.2751
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Th3CoSe2

计算时间

2023-08-17 11:23:43.565163

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: agm005756948).

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 agm005756948
data_agm005756948
_cell_length_a     7.20574
_cell_length_b     7.41090
_cell_length_c     7.17919
_cell_angle_alpha  80.59319
_cell_angle_beta   59.87758
_cell_angle_gamma  70.99312
_cell_volume       313.52370
_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 0.56563 0.21950 0.36106 1.00000
  Th2 Th 0.71238 0.78372 1.00000 1.00000
  Th3 Th 0.43437 0.78050 0.63894 1.00000
  Th4 Th 0.07331 0.78050 0.36106 1.00000
  Th5 Th 0.92669 0.21950 0.63894 1.00000
  Th6 Th 0.28762 0.21628 0.00000 1.00000
  Co1 Co 0.33251 0.00000 0.33499 1.00000
  Co2 Co 0.66749 1.00000 0.66501 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.84498 0.50000 0.31004 1.00000
  Se4 Se 0.15502 0.50000 0.68996 1.00000
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