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La6CdCo2

Alexandria ALEX

Alex-ID: agm005698901 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
La6CdCo2
Alex-ID
agm005698901
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
521.53
ų
晶胞参数 a
8.7976
Å
晶胞参数 b
8.7976
Å
晶胞参数 c
8.7976
Å
α 角
106.25
°
β 角
108.24
°
γ 角
114.02
°

组成

元素组成（原子分数）
组成信息
化学式
La6CdCo2
La
12.00 · 66.7%
Cd
2.00 · 11.1%
Co
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-0.1632
eV/atom
校正后总能量
-92.4099
eV
原始总能量
-92.4099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
16.0208
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

La23Cd4Co7 LaCo

计算时间

2023-07-06 21:17:15.948635

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: agm005698901).

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 agm005698901
data_agm005698901
_cell_length_a     8.79764
_cell_length_b     8.79764
_cell_length_c     8.79764
_cell_angle_alpha  106.25248
_cell_angle_beta   108.24110
_cell_angle_gamma  114.02363
_cell_volume       521.52819
_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 0.52309 0.69685 0.82624 1.00000
  La2 La 0.47691 0.30315 0.17376 1.00000
  La3 La 0.12938 0.30315 0.82624 1.00000
  La4 La 0.87062 0.69685 0.17376 1.00000
  La5 La 0.79140 0.78010 0.57151 1.00000
  La6 La 0.20860 0.21990 0.42849 1.00000
  La7 La 0.20860 0.78010 0.98870 1.00000
  La8 La 0.79140 0.21990 0.01130 1.00000
  La9 La 0.68869 0.35848 0.66979 1.00000
  La10 La 0.31131 0.64152 0.33021 1.00000
  La11 La 0.31131 0.98110 0.66979 1.00000
  La12 La 0.68869 0.01890 0.33021 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.35957 0.85957 1.00000
  Co2 Co 0.50000 0.64043 0.14043 1.00000
  Co3 Co 0.67513 1.00000 0.67513 1.00000
  Co4 Co 0.32487 0.00000 0.32487 1.00000
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