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LaThCo2

Alexandria ALEX

Alex-ID: agm005690248 · 空间群: P2/c (#13)

基础信息

化学式
LaThCo2
Alex-ID
agm005690248
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
336.01
ų
晶胞参数 a
5.4346
Å
晶胞参数 b
5.4550
Å
晶胞参数 c
11.6412
Å
α 角
90.00
°
β 角
103.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaThCo2
La
4.00 · 25.0%
Th
4.00 · 25.0%
Co
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0398
eV/atom
形成能
-0.1907
eV/atom
校正后总能量
-109.4403
eV
原始总能量
-109.4403
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
10.0308
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7718_spg13

分解产物

La7Co3 LaThCo4 ThCo

计算时间

2023-07-11 22:44:37.523524

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: agm005690248).

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 agm005690248
data_agm005690248
_cell_length_a     5.43461
_cell_length_b     5.45498
_cell_length_c     11.64119
_cell_angle_alpha  90.00000
_cell_angle_beta   103.18634
_cell_angle_gamma  90.00000
_cell_volume       336.01169
_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
  La1 La 0.94612 0.62641 0.63729 1.00000
  La2 La 0.05388 0.37359 0.36271 1.00000
  La3 La 0.55388 0.62641 0.86271 1.00000
  La4 La 0.44612 0.37359 0.13729 1.00000
  Th1 Th 0.55898 0.87250 0.36744 1.00000
  Th2 Th 0.44102 0.12750 0.63256 1.00000
  Th3 Th 0.94102 0.87250 0.13256 1.00000
  Th4 Th 0.05898 0.12750 0.86744 1.00000
  Co1 Co 0.91742 0.36244 0.07756 1.00000
  Co2 Co 0.08258 0.63756 0.92244 1.00000
  Co3 Co 0.58258 0.36244 0.42244 1.00000
  Co4 Co 0.41742 0.63756 0.57756 1.00000
  Co5 Co 0.58067 0.12145 0.90846 1.00000
  Co6 Co 0.41933 0.87855 0.09154 1.00000
  Co7 Co 0.91933 0.12145 0.59154 1.00000
  Co8 Co 0.08067 0.87855 0.40846 1.00000
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