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V3(CrMo2)2

Alexandria ALEX

Alex-ID: agm005640076 · 空间群: C2/c (#15)

基础信息

化学式
V3(CrMo2)2
Alex-ID
agm005640076
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
260.04
ų
晶胞参数 a
4.8751
Å
晶胞参数 b
7.4378
Å
晶胞参数 c
7.4381
Å
α 角
80.78
°
β 角
80.60
°
γ 角
80.60
°

组成

元素组成(原子分数)
组成信息
化学式
V3(CrMo2)2
V
6.00 · 33.3%
Cr
4.00 · 22.2%
Mo
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.2752
eV/atom
形成能
0.1533
eV/atom
校正后总能量
-177.0953
eV
原始总能量
-177.0952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
18.5749
总磁矩
-0.0008
μB

其他信息

原型 ID

A2B3C4_279_spg15

分解产物

VCr2 VMo2

计算时间

2023-06-29 06:01:26.268085

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: agm005640076).

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 agm005640076
data_agm005640076
_cell_length_a     4.87511
_cell_length_b     7.43785
_cell_length_c     7.43809
_cell_angle_alpha  80.78232
_cell_angle_beta   80.60480
_cell_angle_gamma  80.60320
_cell_volume       260.03688
_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 0.95746 0.03327 0.16408 1.00000
  V2 V 0.54253 0.83590 0.96677 1.00000
  V3 V 0.04254 0.96673 0.83592 1.00000
  V4 V 0.45747 0.16410 0.03323 1.00000
  V5 V 0.24999 0.49970 0.50030 1.00000
  V6 V 0.75001 0.50030 0.49970 1.00000
  Cr1 Cr 0.58805 0.19634 0.36635 1.00000
  Cr2 Cr 0.91193 0.63365 0.80365 1.00000
  Cr3 Cr 0.41195 0.80366 0.63365 1.00000
  Cr4 Cr 0.08807 0.36635 0.19635 1.00000
  Mo1 Mo 0.46224 0.84287 0.30526 1.00000
  Mo2 Mo 0.03776 0.69474 0.15713 1.00000
  Mo3 Mo 0.53776 0.15713 0.69474 1.00000
  Mo4 Mo 0.96224 0.30526 0.84287 1.00000
  Mo5 Mo 0.08968 0.15954 0.49578 1.00000
  Mo6 Mo 0.41030 0.50424 0.84046 1.00000
  Mo7 Mo 0.91032 0.84046 0.50422 1.00000
  Mo8 Mo 0.58970 0.49576 0.15954 1.00000
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