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K2MnVSe4

Alexandria ALEX

Alex-ID: agm004766068 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
K2MnVSe4
Alex-ID
agm004766068
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
477.50
ų
晶胞参数 a
5.6635
Å
晶胞参数 b
7.4232
Å
晶胞参数 c
12.6090
Å
α 角
85.09
°
β 角
77.02
°
γ 角
67.57
°

组成

元素组成（原子分数）
组成信息
化学式
K2MnVSe4
K
4.00 · 25.0%
Mn
2.00 · 12.5%
V
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0147
eV/atom
形成能
-0.8998
eV/atom
校正后总能量
-83.3063
eV
原始总能量
-83.3063
eV

电子结构

间接带隙
0.1314
eV
直接带隙
0.2778
eV
费米能级态密度
2.3006
总磁矩
8.0204
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

K2MnVSe4

计算时间

2022-07-18 02:40:45.054891

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: agm004766068).

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 agm004766068
data_agm004766068
_cell_length_a     5.66352
_cell_length_b     7.42320
_cell_length_c     12.60902
_cell_angle_alpha  85.08532
_cell_angle_beta   77.02170
_cell_angle_gamma  67.57499
_cell_volume       477.49749
_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 0.17929 0.00000 0.64141 1.00000
  K2 K 0.82071 0.00000 0.35859 1.00000
  K3 K 0.57071 0.50000 0.85859 1.00000
  K4 K 0.92929 0.50000 0.14141 1.00000
  Mn1 Mn 0.75000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.31199 0.79743 0.11070 1.00000
  Se2 Se 0.22011 0.20257 0.88930 1.00000
  Se3 Se 0.89059 0.79743 0.88930 1.00000
  Se4 Se 0.57731 0.20257 0.11070 1.00000
  Se5 Se 0.43801 0.70257 0.38930 1.00000
  Se6 Se 0.52989 0.29743 0.61070 1.00000
  Se7 Se 0.85941 0.70257 0.61070 1.00000
  Se8 Se 0.17269 0.29743 0.38930 1.00000
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