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Tm4CdCo

Alexandria ALEX

Alex-ID: agm005804852 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Tm4CdCo
Alex-ID
agm005804852
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
580.55
ų
晶胞参数 a
9.3638
Å
晶胞参数 b
9.3638
Å
晶胞参数 c
9.3638
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm4CdCo
Tm
16.00 · 66.7%
Cd
4.00 · 16.7%
Co
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2631
eV/atom
校正后总能量
-110.0471
eV
原始总能量
-110.0471
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
17.9759
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Tm4CdCo

计算时间

2023-07-28 01:08:17.549469

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: agm005804852).

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 agm005804852
data_agm005804852
_cell_length_a     9.36379
_cell_length_b     9.36378
_cell_length_c     9.36379
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       580.54969
_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
  Tm1 Tm 0.40367 0.40367 0.40367 1.00000
  Tm2 Tm 0.78899 0.40367 0.40367 1.00000
  Tm3 Tm 0.40367 0.78899 0.40367 1.00000
  Tm4 Tm 0.40367 0.40367 0.78899 1.00000
  Tm5 Tm 0.56184 0.56184 0.93816 1.00000
  Tm6 Tm 0.93816 0.93816 0.56184 1.00000
  Tm7 Tm 0.56184 0.93816 0.56184 1.00000
  Tm8 Tm 0.93816 0.56184 0.93816 1.00000
  Tm9 Tm 0.93816 0.56184 0.56184 1.00000
  Tm10 Tm 0.56184 0.93816 0.93816 1.00000
  Tm11 Tm 0.18811 0.18811 0.81189 1.00000
  Tm12 Tm 0.81189 0.81189 0.18811 1.00000
  Tm13 Tm 0.18811 0.81189 0.18811 1.00000
  Tm14 Tm 0.81189 0.18811 0.81189 1.00000
  Tm15 Tm 0.81189 0.18811 0.18811 1.00000
  Tm16 Tm 0.18811 0.81189 0.81189 1.00000
  Cd1 Cd 0.16919 0.16918 0.16918 1.00000
  Cd2 Cd 0.49245 0.16918 0.16918 1.00000
  Cd3 Cd 0.16919 0.49244 0.16918 1.00000
  Cd4 Cd 0.16919 0.16918 0.49244 1.00000
  Co1 Co 0.60904 0.60903 0.60903 1.00000
  Co2 Co 0.17290 0.60903 0.60903 1.00000
  Co3 Co 0.60904 0.17290 0.60903 1.00000
  Co4 Co 0.60904 0.60903 0.17290 1.00000
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