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Ca2CoGe2Ru

Alexandria ALEX

Alex-ID: agm045067005 · 空间群: Ibam (#72)

基础信息

化学式
Ca2CoGe2Ru
Alex-ID
agm045067005
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
240.73
ų
晶胞参数 a
7.9630
Å
晶胞参数 b
7.9630
Å
晶胞参数 c
6.0124
Å
α 角
67.85
°
β 角
112.15
°
γ 角
136.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CoGe2Ru
Ca
4.00 · 33.3%
Co
2.00 · 16.7%
Ge
4.00 · 33.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0177
eV/atom
形成能
-0.5002
eV/atom
校正后总能量
-65.2788
eV
原始总能量
-65.2788
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
8.5821
总磁矩
0.4303
μB

其他信息

原型 ID

ABC2D2_519_spg15

分解产物

Ca3(CoGe)4 CaGeRu Ca2Ge Co

计算时间

2025-01-17 17:55:05

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: agm045067005).

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 agm045067005
data_agm045067005
_cell_length_a     7.96300
_cell_length_b     7.96300
_cell_length_c     6.01240
_cell_angle_alpha  67.85118
_cell_angle_beta   112.14882
_cell_angle_gamma  136.29028
_cell_volume       240.72676
_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 0.90915 0.59014 0.65928 1.00000
  Ca2 Ca 0.09085 0.40986 0.34072 1.00000
  Ca3 Ca 0.59014 0.90915 0.84072 1.00000
  Ca4 Ca 0.40986 0.09085 0.15928 1.00000
  Co1 Co 0.50006 0.50006 0.25000 1.00000
  Co2 Co 0.49994 0.49994 0.75000 1.00000
  Ge1 Ge 0.35249 0.16677 0.59266 1.00000
  Ge2 Ge 0.83323 0.64751 0.09266 1.00000
  Ge3 Ge 0.16677 0.35249 0.90734 1.00000
  Ge4 Ge 0.64751 0.83323 0.40734 1.00000
  Ru1 Ru 0.99993 0.99993 0.25000 1.00000
  Ru2 Ru 0.00007 0.00007 0.75000 1.00000
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