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CaVCu3Se4

Alexandria ALEX

Alex-ID: agm005227952 · 空间群: P-43m (#215)

基础信息

化学式
CaVCu3Se4
Alex-ID
agm005227952
元素数
4
位点数
9
空间群
P-43m (#215)
晶系
cubic
体积
211.32
ų
晶胞参数 a
5.9564
Å
晶胞参数 b
5.9564
Å
晶胞参数 c
5.9564
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
CaVCu3Se4
Ca
1.00 · 11.1%
V
1.00 · 11.1%
Cu
3.00 · 33.3%
Se
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.2482
eV/atom
形成能
-0.5325
eV/atom
校正后总能量
-42.3550
eV
原始总能量
-42.3550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0649
eV
费米能级态密度
2.6653
总磁矩
2.0024
μB

其他信息

原型 ID

ABC3D4_14_spg215

分解产物

VCu3Se4 V3Se4 CaSe Cu

计算时间

2023-04-21 02:41:56.189726

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: agm005227952).

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 agm005227952
data_agm005227952
_cell_length_a     5.95639
_cell_length_b     5.95639
_cell_length_c     5.95639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.32393
_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 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.23178 0.23178 0.23178 1.00000
  Se2 Se 0.76822 0.76822 0.23178 1.00000
  Se3 Se 0.23178 0.76822 0.76822 1.00000
  Se4 Se 0.76822 0.23178 0.76822 1.00000
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