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V3CrW6

Alexandria ALEX

Alex-ID: agm006050007 · 空间群: P2_1/m (#11)

基础信息

化学式
V3CrW6
Alex-ID
agm006050007
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
298.68
ų
晶胞参数 a
3.1124
Å
晶胞参数 b
15.4732
Å
晶胞参数 c
6.9503
Å
α 角
116.83
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V3CrW6
V
6.00 · 30.0%
Cr
2.00 · 10.0%
W
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.0583
eV/atom
校正后总能量
-230.5616
eV
原始总能量
-230.5615
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.8431
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_1566_spg11

分解产物

VCr2 V2Cr3 V2W5

计算时间

2023-10-16 16:06:46

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: agm006050007).

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 agm006050007
data_agm006050007
_cell_length_a     3.11241
_cell_length_b     15.47323
_cell_length_c     6.95034
_cell_angle_alpha  116.83457
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.67649
_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 0.75000 0.32708 0.37491 1.00000
  V2 V 0.25000 0.67292 0.62509 1.00000
  V3 V 0.75000 0.72304 0.37472 1.00000
  V4 V 0.25000 0.27696 0.62528 1.00000
  V5 V 0.75000 0.02518 0.87836 1.00000
  V6 V 0.25000 0.97482 0.12164 1.00000
  Cr1 Cr 0.75000 0.62338 0.87050 1.00000
  Cr2 Cr 0.25000 0.37662 0.12950 1.00000
  W1 W 0.75000 0.12655 0.37651 1.00000
  W2 W 0.25000 0.87345 0.62349 1.00000
  W3 W 0.75000 0.23079 0.88228 1.00000
  W4 W 0.25000 0.76921 0.11772 1.00000
  W5 W 0.75000 0.82256 0.87120 1.00000
  W6 W 0.25000 0.17744 0.12880 1.00000
  W7 W 0.75000 0.52420 0.37402 1.00000
  W8 W 0.25000 0.47580 0.62598 1.00000
  W9 W 0.75000 0.42311 0.87706 1.00000
  W10 W 0.25000 0.57689 0.12294 1.00000
  W11 W 0.75000 0.92397 0.37031 1.00000
  W12 W 0.25000 0.07603 0.62969 1.00000
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