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V3Cr3W

Alexandria ALEX

Alex-ID: agm005992789 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
V3Cr3W
Alex-ID
agm005992789
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
192.25
ų
晶胞参数 a
5.8239
Å
晶胞参数 b
5.8239
Å
晶胞参数 c
5.6761
Å
α 角
90.00
°
β 角
90.00
°
γ 角
93.04
°

组成

元素组成（原子分数）
组成信息
化学式
V3Cr3W
V
6.00 · 42.9%
Cr
6.00 · 42.9%
W
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3465
eV/atom
形成能
0.2541
eV/atom
校正后总能量
-134.8014
eV
原始总能量
-134.8014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
18.2520
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

V2Cr3 V2W3 VCr

计算时间

2023-08-07 21:17:40.165771

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: agm005992789).

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 agm005992789
data_agm005992789
_cell_length_a     5.82389
_cell_length_b     5.82389
_cell_length_c     5.67608
_cell_angle_alpha  90.00049
_cell_angle_beta   90.00050
_cell_angle_gamma  93.03874
_cell_volume       192.24908
_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 0.23727 0.23727 0.50000 1.00000
  V2 V 0.27473 0.72527 0.50000 1.00000
  V3 V 0.72527 0.27473 0.50000 1.00000
  V4 V 0.23131 0.76869 1.00000 1.00000
  V5 V 0.76869 0.23131 0.00000 1.00000
  V6 V 0.76273 0.76273 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.74679 1.00000
  Cr2 Cr 0.50000 0.99999 0.25209 1.00000
  Cr3 Cr 0.99999 0.50000 0.25209 1.00000
  Cr4 Cr 0.50000 0.00001 0.74791 1.00000
  Cr5 Cr 0.00001 0.50000 0.74791 1.00000
  Cr6 Cr 1.00000 1.00000 0.25321 1.00000
  W1 W 0.29330 0.29330 0.00001 1.00000
  W2 W 0.70670 0.70670 0.99999 1.00000
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