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CaCo

Alexandria ALEX

Alex-ID: agm004448645 · 空间群: Imm2 (#44)

基础信息

化学式
CaCo
Alex-ID
agm004448645
元素数
2
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
274.20
ų
晶胞参数 a
12.1066
Å
晶胞参数 b
3.7992
Å
晶胞参数 c
5.9615
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
CaCo
Ca
6.00 · 50.0%
Co
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2633
eV/atom
形成能
0.2633
eV/atom
校正后总能量
-51.5954
eV
原始总能量
-51.5954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
18.3519
总磁矩
6.8724
μB

其他信息

原型 ID

AB_2179_spg44

分解产物

Co Ca

计算时间

2022-05-29 15:01:30.798930

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: agm004448645).

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 agm004448645
data_agm004448645
_cell_length_a     12.10658
_cell_length_b     3.79921
_cell_length_c     5.96145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.19921
_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
  Ca1 Ca 0.77914 0.00000 0.80789 1.00000
  Ca2 Ca 0.22086 0.00000 0.80789 1.00000
  Ca3 Ca 0.27914 0.50000 0.30789 1.00000
  Ca4 Ca 0.72086 0.50000 0.30789 1.00000
  Ca5 Ca 0.00000 0.50000 0.05802 1.00000
  Ca6 Ca 0.50000 0.00000 0.55802 1.00000
  Co1 Co 0.90616 0.00000 0.39679 1.00000
  Co2 Co 0.09384 0.00000 0.39679 1.00000
  Co3 Co 0.40616 0.50000 0.89679 1.00000
  Co4 Co 0.59384 0.50000 0.89679 1.00000
  Co5 Co 0.00000 0.50000 0.53463 1.00000
  Co6 Co 0.50000 0.00000 0.03463 1.00000
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