导航

HEAS Data Platform · 材料科学计算数据库

K3Mn3VS8

Alexandria ALEX

Alex-ID: agm004696232 · 空间群: R-3m (#166)

基础信息

化学式
K3Mn3VS8
Alex-ID
agm004696232
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
328.53
ų
晶胞参数 a
7.1853
Å
晶胞参数 b
7.1806
Å
晶胞参数 c
8.4381
Å
α 角
115.17
°
β 角
90.09
°
γ 角
119.93
°

组成

元素组成(原子分数)
组成信息
化学式
K3Mn3VS8
K
3.00 · 20.0%
Mn
3.00 · 20.0%
V
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0917
eV/atom
形成能
-1.1802
eV/atom
校正后总能量
-90.6569
eV
原始总能量
-85.3492
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
7.5862
总磁矩
13.0351
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

KMnS2 K(MnS2)4 K2MnVS4

计算时间

2023-02-20 06:41:28.598021

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: agm004696232).

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 agm004696232
data_agm004696232
_cell_length_a     7.18532
_cell_length_b     7.18056
_cell_length_c     8.43808
_cell_angle_alpha  115.17345
_cell_angle_beta   90.09045
_cell_angle_gamma  119.92943
_cell_volume       328.53428
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  S1 S 0.27470 0.54891 0.32328 1.00000
  S2 S 0.72530 0.45109 0.67672 1.00000
  S3 S 0.77573 0.55060 0.32472 1.00000
  S4 S 0.22427 0.44940 0.67528 1.00000
  S5 S 0.77524 0.04926 0.32462 1.00000
  S6 S 0.22476 0.95074 0.67538 1.00000
  S7 S 0.27399 0.04923 0.32488 1.00000
  S8 S 0.72601 0.95077 0.67512 1.00000
获取直接链接