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K3V2Ni3Se8

Alexandria ALEX

Alex-ID: agm009299209 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
K3V2Ni3Se8
Alex-ID
agm009299209
元素数
4
位点数
32
空间群
C2/c (#15)
晶系
monoclinic
体积
875.33
ų
晶胞参数 a
12.4392
Å
晶胞参数 b
12.4392
Å
晶胞参数 c
14.7008
Å
α 角
62.65
°
β 角
62.65
°
γ 角
25.87
°

组成

元素组成（原子分数）
组成信息
化学式
K3V2Ni3Se8
K
6.00 · 18.8%
V
4.00 · 12.5%
Ni
6.00 · 18.8%
Se
16.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7802
eV/atom
校正后总能量
-158.6082
eV
原始总能量
-158.6082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
20.8266
总磁矩
5.6356
μB

其他信息

原型 ID

A2B3C3D8_2_spg15

分解产物

K3V2Ni3Se8

计算时间

2024-09-21 19:41:22.197779

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: agm009299209).

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 agm009299209
data_agm009299209
_cell_length_a     12.43924
_cell_length_b     12.43924
_cell_length_c     14.70083
_cell_angle_alpha  62.65281
_cell_angle_beta   62.65281
_cell_angle_gamma  25.86880
_cell_volume       875.32831
_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 0.32651 0.26560 0.60672 1.00000
  K2 K 0.73440 0.67349 0.89328 1.00000
  K3 K 0.67349 0.73440 0.39328 1.00000
  K4 K 0.26560 0.32651 0.10672 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  K6 K 0.00000 0.00000 0.50000 1.00000
  V1 V 0.39262 0.84650 0.73032 1.00000
  V2 V 0.15350 0.60738 0.76968 1.00000
  V3 V 0.60738 0.15350 0.26968 1.00000
  V4 V 0.84650 0.39262 0.23032 1.00000
  Ni1 Ni 0.26495 0.73505 0.75000 1.00000
  Ni2 Ni 0.73505 0.26495 0.25000 1.00000
  Ni3 Ni 0.65304 0.10892 0.76885 1.00000
  Ni4 Ni 0.89108 0.34696 0.73115 1.00000
  Ni5 Ni 0.34696 0.89108 0.23115 1.00000
  Ni6 Ni 0.10892 0.65304 0.26885 1.00000
  Se1 Se 0.11278 0.05948 0.63745 1.00000
  Se2 Se 0.94052 0.88722 0.86255 1.00000
  Se3 Se 0.88722 0.94052 0.36255 1.00000
  Se4 Se 0.05948 0.11278 0.13745 1.00000
  Se5 Se 0.55154 0.52036 0.84045 1.00000
  Se6 Se 0.47964 0.44846 0.65955 1.00000
  Se7 Se 0.44846 0.47964 0.15955 1.00000
  Se8 Se 0.52036 0.55154 0.34045 1.00000
  Se9 Se 0.17998 0.12213 0.82604 1.00000
  Se10 Se 0.87787 0.82002 0.67396 1.00000
  Se11 Se 0.82002 0.87787 0.17396 1.00000
  Se12 Se 0.12213 0.17998 0.32604 1.00000
  Se13 Se 0.31592 0.28117 0.87755 1.00000
  Se14 Se 0.71883 0.68408 0.62245 1.00000
  Se15 Se 0.68408 0.71883 0.12245 1.00000
  Se16 Se 0.28117 0.31592 0.37755 1.00000
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