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V6CrMo2

Alexandria ALEX

Alex-ID: agm005691053 · 空间群: C2/m (#12)

基础信息

化学式
V6CrMo2
Alex-ID
agm005691053
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
250.81
ų
晶胞参数 a
4.8066
Å
晶胞参数 b
8.6846
Å
晶胞参数 c
8.6846
Å
α 角
97.39
°
β 角
118.22
°
γ 角
118.22
°

组成

元素组成(原子分数)
组成信息
化学式
V6CrMo2
V
12.00 · 66.7%
Cr
2.00 · 11.1%
Mo
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1332
eV/atom
形成能
0.0417
eV/atom
校正后总能量
-171.2443
eV
原始总能量
-171.2443
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
21.7636
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1347_spg12

分解产物

V3Mo2 V5Mo V5Cr3

计算时间

2023-07-12 23:14:29.931149

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: agm005691053).

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 agm005691053
data_agm005691053
_cell_length_a     4.80661
_cell_length_b     8.68458
_cell_length_c     8.68458
_cell_angle_alpha  97.38799
_cell_angle_beta   118.22419
_cell_angle_gamma  118.22419
_cell_volume       250.80667
_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 0.34213 0.32629 0.51200 1.00000
  V2 V 0.15787 0.48800 0.67371 1.00000
  V3 V 0.65787 0.67371 0.48800 1.00000
  V4 V 0.84213 0.51200 0.32629 1.00000
  V5 V 0.91711 0.08435 0.58436 1.00000
  V6 V 0.58289 0.41564 0.91565 1.00000
  V7 V 0.08289 0.91565 0.41564 1.00000
  V8 V 0.41711 0.58436 0.08435 1.00000
  V9 V 0.15791 0.17370 0.98803 1.00000
  V10 V 0.34209 0.01197 0.82630 1.00000
  V11 V 0.84209 0.82630 0.01197 1.00000
  V12 V 0.65791 0.98803 0.17370 1.00000
  Cr1 Cr 0.25000 0.75001 0.24999 1.00000
  Cr2 Cr 0.75000 0.24999 0.75001 1.00000
  Mo1 Mo 0.00004 0.33410 0.16594 1.00000
  Mo2 Mo 0.49996 0.83406 0.66590 1.00000
  Mo3 Mo 0.99996 0.66590 0.83406 1.00000
  Mo4 Mo 0.50004 0.16594 0.33410 1.00000
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