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Ca(VGe)6

Alexandria ALEX

Alex-ID: agm024202619 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ca(VGe)6
Alex-ID
agm024202619
元素数
3
位点数
13
空间群
Immm (#71)
晶系
orthorhombic
体积
203.41
ų
晶胞参数 a
6.7593
Å
晶胞参数 b
6.7593
Å
晶胞参数 c
6.7593
Å
α 角
134.27
°
β 角
101.50
°
γ 角
95.88
°

组成

元素组成（原子分数）
组成信息
化学式
Ca(VGe)6
Ca
1.00 · 7.7%
V
6.00 · 46.2%
Ge
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.0610
eV/atom
形成能
-0.3306
eV/atom
校正后总能量
-88.7154
eV
原始总能量
-88.7154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
9.0602
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C6_49_spg71

分解产物

V11Ge8 CaGe2 V5Ge3

计算时间

2024-11-06 23:38:47.417925

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: agm024202619).

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 agm024202619
data_agm024202619
_cell_length_a     6.75929
_cell_length_b     6.75929
_cell_length_c     6.75929
_cell_angle_alpha  134.27353
_cell_angle_beta   101.50332
_cell_angle_gamma  95.88261
_cell_volume       203.41430
_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 0.00000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.50000 0.00000 1.00000
  V5 V 0.75473 0.50000 0.25473 1.00000
  V6 V 0.24527 0.50000 0.74527 1.00000
  Ge1 Ge 0.16585 0.66585 0.50000 1.00000
  Ge2 Ge 0.83415 0.33415 0.50000 1.00000
  Ge3 Ge 0.17140 0.00000 0.17140 1.00000
  Ge4 Ge 0.82860 0.00000 0.82860 1.00000
  Ge5 Ge 0.66518 0.66518 0.00000 1.00000
  Ge6 Ge 0.33482 0.33482 0.00000 1.00000
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