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Ce2ThCo

Alexandria ALEX

Alex-ID: agm005692664 · 空间群: Pnma (#62)

基础信息

化学式
Ce2ThCo
Alex-ID
agm005692664
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
390.00
ų
晶胞参数 a
6.0622
Å
晶胞参数 b
6.7546
Å
晶胞参数 c
9.5245
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2ThCo
Ce
8.00 · 50.0%
Th
4.00 · 25.0%
Co
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-0.1497
eV/atom
校正后总能量
-108.0502
eV
原始总能量
-108.0502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0178
eV
费米能级态密度
29.8756
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

ThCo Ce

计算时间

2023-07-11 23:29:02.920675

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: agm005692664).

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 agm005692664
data_agm005692664
_cell_length_a     6.06223
_cell_length_b     6.75456
_cell_length_c     9.52447
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       390.00499
_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
  Ce1 Ce 0.12795 0.66127 0.06057 1.00000
  Ce2 Ce 0.37205 0.16127 0.43943 1.00000
  Ce3 Ce 0.87205 0.33873 0.56057 1.00000
  Ce4 Ce 0.62795 0.83873 0.93943 1.00000
  Ce5 Ce 0.87205 0.33873 0.93943 1.00000
  Ce6 Ce 0.62795 0.83873 0.56057 1.00000
  Ce7 Ce 0.12795 0.66127 0.43943 1.00000
  Ce8 Ce 0.37205 0.16127 0.06057 1.00000
  Th1 Th 0.63164 0.55554 0.25000 1.00000
  Th2 Th 0.86836 0.05554 0.25000 1.00000
  Th3 Th 0.36836 0.44446 0.75000 1.00000
  Th4 Th 0.13164 0.94446 0.75000 1.00000
  Co1 Co 0.10225 0.39051 0.25000 1.00000
  Co2 Co 0.39775 0.89051 0.25000 1.00000
  Co3 Co 0.89775 0.60949 0.75000 1.00000
  Co4 Co 0.60225 0.10949 0.75000 1.00000
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