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V2Cr3PbSe8

Alexandria ALEX

Alex-ID: agm011664071 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
V2Cr3PbSe8
Alex-ID
agm011664071
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
284.04
ų
晶胞参数 a
9.7494
Å
晶胞参数 b
9.7494
Å
晶胞参数 c
8.7717
Å
α 角
73.38
°
β 角
73.38
°
γ 角
20.86
°

组成

元素组成（原子分数）
组成信息
化学式
V2Cr3PbSe8
V
2.00 · 14.3%
Cr
3.00 · 21.4%
Pb
1.00 · 7.1%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0607
eV/atom
形成能
-0.5360
eV/atom
校正后总能量
-86.2446
eV
原始总能量
-86.2446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
7.1202
总磁矩
8.8365
μB

其他信息

原型 ID

AB2C3D8_713_spg12

分解产物

V3Se4 Cr3Se4 Cr2Se3 PbSe

计算时间

2024-04-24 16:28:49.209039

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: agm011664071).

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 agm011664071
data_agm011664071
_cell_length_a     9.74936
_cell_length_b     9.74936
_cell_length_c     8.77175
_cell_angle_alpha  73.38181
_cell_angle_beta   73.38181
_cell_angle_gamma  20.85847
_cell_volume       284.03824
_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
  V1 V 0.21254 0.21254 0.63417 1.00000
  V2 V 0.78746 0.78746 0.36583 1.00000
  Cr1 Cr 0.16010 0.16010 0.01498 1.00000
  Cr2 Cr 0.83990 0.83990 0.98502 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.07943 0.07943 0.83585 1.00000
  Se2 Se 0.34172 0.34172 0.49521 1.00000
  Se3 Se 0.25742 0.25742 0.16758 1.00000
  Se4 Se 0.41915 0.41915 0.81809 1.00000
  Se5 Se 0.58085 0.58085 0.18191 1.00000
  Se6 Se 0.92057 0.92057 0.16415 1.00000
  Se7 Se 0.74258 0.74258 0.83242 1.00000
  Se8 Se 0.65828 0.65828 0.50479 1.00000
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