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V3Cr2P3

Alexandria ALEX

Alex-ID: agm008949941 · 空间群: P6_3/mcm (#193)

基础信息

化学式
V3Cr2P3
Alex-ID
agm008949941
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
192.29
ų
晶胞参数 a
6.8489
Å
晶胞参数 b
6.8489
Å
晶胞参数 c
4.7337
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
V3Cr2P3
V
6.00 · 37.5%
Cr
4.00 · 25.0%
P
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0746
eV/atom
形成能
-0.6424
eV/atom
校正后总能量
-135.9427
eV
原始总能量
-135.9427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
16.8872
总磁矩
0.1129
μB

其他信息

原型 ID

A2B3C3_157_spg193

分解产物

V4P3 VCrP CrP

计算时间

2024-04-23 17:37:33.218913

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: agm008949941).

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 agm008949941
data_agm008949941
_cell_length_a     6.84887
_cell_length_b     6.84887
_cell_length_c     4.73369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.29471
_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 0.00000 0.25007 0.75000 1.00000
  V2 V 0.25007 0.00000 0.75000 1.00000
  V3 V 0.74993 0.74993 0.75000 1.00000
  V4 V 0.00000 0.74993 0.25000 1.00000
  V5 V 0.74993 0.00000 0.25000 1.00000
  V6 V 0.25007 0.25007 0.25000 1.00000
  Cr1 Cr 0.33333 0.66667 0.00000 1.00000
  Cr2 Cr 0.66667 0.33333 0.50000 1.00000
  Cr3 Cr 0.66667 0.33333 0.00000 1.00000
  Cr4 Cr 0.33333 0.66667 0.50000 1.00000
  P1 P 0.00000 0.60771 0.75000 1.00000
  P2 P 0.60771 0.00000 0.75000 1.00000
  P3 P 0.39229 0.39229 0.75000 1.00000
  P4 P 0.00000 0.39229 0.25000 1.00000
  P5 P 0.39229 0.00000 0.25000 1.00000
  P6 P 0.60771 0.60771 0.25000 1.00000
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