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K2VCuTe4

Alexandria ALEX

Alex-ID: agm004769748 · 空间群: Fddd (#70)

基础信息

化学式
K2VCuTe4
Alex-ID
agm004769748
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
549.10
ų
晶胞参数 a
5.9341
Å
晶胞参数 b
7.7407
Å
晶胞参数 c
13.2783
Å
α 角
85.09
°
β 角
77.09
°
γ 角
67.46
°

组成

元素组成(原子分数)
组成信息
化学式
K2VCuTe4
K
4.00 · 25.0%
V
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0006
eV/atom
形成能
-0.5789
eV/atom
校正后总能量
-65.3624
eV
原始总能量
-65.3624
eV

电子结构

间接带隙
0.3043
eV
直接带隙
0.4894
eV
费米能级态密度
0.5542
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

K3V2Cu3Te8 K3VTe4

计算时间

2022-07-18 02:50:42.319096

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: agm004769748).

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 agm004769748
data_agm004769748
_cell_length_a     5.93413
_cell_length_b     7.74066
_cell_length_c     13.27830
_cell_angle_alpha  85.08653
_cell_angle_beta   77.08813
_cell_angle_gamma  67.46122
_cell_volume       549.09617
_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 0.18448 0.00000 0.63103 1.00000
  K2 K 0.81552 0.00000 0.36897 1.00000
  K3 K 0.56552 0.50000 0.86897 1.00000
  K4 K 0.93448 0.50000 0.13103 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.30210 0.79729 0.11664 1.00000
  Te2 Te 0.21603 0.20271 0.88336 1.00000
  Te3 Te 0.90061 0.79729 0.88336 1.00000
  Te4 Te 0.58127 0.20271 0.11664 1.00000
  Te5 Te 0.44790 0.70271 0.38336 1.00000
  Te6 Te 0.53397 0.29729 0.61664 1.00000
  Te7 Te 0.84939 0.70271 0.61664 1.00000
  Te8 Te 0.16873 0.29729 0.38336 1.00000
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