导航

HEAS Data Platform · 材料科学计算数据库

K2VAuSe4

Alexandria ALEX

Alex-ID: agm017492547 · 空间群: Fddd (#70)

基础信息

化学式
K2VAuSe4
Alex-ID
agm017492547
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
474.72
ų
晶胞参数 a
7.4303
Å
晶胞参数 b
7.4303
Å
晶胞参数 c
12.1671
Å
α 角
84.52
°
β 角
95.48
°
γ 角
46.73
°

组成

元素组成(原子分数)
组成信息
化学式
K2VAuSe4
K
4.00 · 25.0%
V
2.00 · 12.5%
Au
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8339
eV/atom
校正后总能量
-70.4681
eV
原始总能量
-70.4680
eV

电子结构

间接带隙
0.9124
eV
直接带隙
1.0649
eV
费米能级态密度
-0.0704
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

K2VAuSe4

计算时间

2025-01-21 00:47:45

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: agm017492547).

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 agm017492547
data_agm017492547
_cell_length_a     7.43029
_cell_length_b     7.43029
_cell_length_c     12.16710
_cell_angle_alpha  84.52152
_cell_angle_beta   95.47848
_cell_angle_gamma  46.72917
_cell_volume       474.72146
_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
  K1 K 0.05842 0.69146 0.61533 1.00000
  K2 K 0.69146 0.05842 0.88467 1.00000
  K3 K 0.94158 0.30854 0.38467 1.00000
  K4 K 0.30854 0.94158 0.11533 1.00000
  V1 V 0.12489 0.12489 0.75000 1.00000
  V2 V 0.87511 0.87511 0.25000 1.00000
  Au1 Au 0.62477 0.62477 0.75000 1.00000
  Au2 Au 0.37523 0.37523 0.25000 1.00000
  Se1 Se 0.92500 0.61963 0.13232 1.00000
  Se2 Se 0.24764 0.70827 0.36772 1.00000
  Se3 Se 0.61963 0.92500 0.36768 1.00000
  Se4 Se 0.70827 0.24764 0.13228 1.00000
  Se5 Se 0.07500 0.38037 0.86768 1.00000
  Se6 Se 0.75236 0.29173 0.63228 1.00000
  Se7 Se 0.38037 0.07500 0.63232 1.00000
  Se8 Se 0.29173 0.75236 0.86772 1.00000
获取直接链接