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CaCo4(SnGe2)2

Alexandria ALEX

Alex-ID: agm020015768 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
CaCo4(SnGe2)2
Alex-ID
agm020015768
元素数
4
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
184.29
ų
晶胞参数 a
6.3025
Å
晶胞参数 b
6.3025
Å
晶胞参数 c
6.3025
Å
α 角
116.96
°
β 角
116.96
°
γ 角
95.36
°

组成

元素组成（原子分数）
组成信息
化学式
CaCo4(SnGe2)2
Ca
1.00 · 9.1%
Co
4.00 · 36.4%
Sn
2.00 · 18.2%
Ge
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3061
eV/atom
校正后总能量
-60.3397
eV
原始总能量
-60.3397
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
5.3214
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C4D4_20_spg121

分解产物

CaCo4(SnGe2)2

计算时间

2024-09-13 11:09:23.506849

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: agm020015768).

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 agm020015768
data_agm020015768
_cell_length_a     6.30255
_cell_length_b     6.30255
_cell_length_c     6.30255
_cell_angle_alpha  116.95792
_cell_angle_beta   116.95792
_cell_angle_gamma  95.35509
_cell_volume       184.29290
_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 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.25422 0.25422 0.32320 1.00000
  Co2 Co 0.93102 0.93102 0.67680 1.00000
  Co3 Co 0.06898 0.74578 0.00000 1.00000
  Co4 Co 0.74578 0.06898 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.02154 0.37821 0.00000 1.00000
  Ge2 Ge 0.37821 0.02154 0.00000 1.00000
  Ge3 Ge 0.62179 0.62179 0.64333 1.00000
  Ge4 Ge 0.97846 0.97846 0.35667 1.00000
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