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VCdAs3WO12

Alexandria ALEX

Alex-ID: agm010941522 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式
VCdAs3WO12
Alex-ID
agm010941522
元素数
5
位点数
36
空间群
R3c (#161)
晶系
trigonal
体积
544.57
ų
晶胞参数 a
9.1767
Å
晶胞参数 b
9.1767
Å
晶胞参数 c
9.1767
Å
α 角
59.85
°
β 角
59.85
°
γ 角
59.85
°

组成

元素组成（原子分数）
组成信息
化学式
VCdAs3WO12
V
2.00 · 5.6%
Cd
2.00 · 5.6%
As
6.00 · 16.7%
W
2.00 · 5.6%
O
24.00 · 66.7%

能量与稳定性

凸包上方能量
0.1352
eV/atom
形成能
-1.7842
eV/atom
校正后总能量
-257.1154
eV
原始总能量
-228.1945
eV

电子结构

间接带隙
0.1349
eV
直接带隙
0.1494
eV
费米能级态密度
10.1106
总磁矩
8.0004
μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

V2WO6 WO3 As2O3 Cd(AsO3)2

计算时间

2025-02-05 22:10:36

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: agm010941522).

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 agm010941522
data_agm010941522
_cell_length_a     9.17665
_cell_length_b     9.17665
_cell_length_c     9.17665
_cell_angle_alpha  59.84963
_cell_angle_beta   59.84963
_cell_angle_gamma  59.84963
_cell_volume       544.56942
_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 0.14359 0.14359 0.14359 1.00000
  V2 V 0.64359 0.64359 0.64359 1.00000
  Cd1 Cd 0.00301 0.00301 0.00301 1.00000
  Cd2 Cd 0.50301 0.50301 0.50301 1.00000
  As1 As 0.45794 0.03751 0.75051 1.00000
  As2 As 0.75051 0.45794 0.03751 1.00000
  As3 As 0.03751 0.75051 0.45794 1.00000
  As4 As 0.95794 0.25051 0.53751 1.00000
  As5 As 0.25051 0.53751 0.95794 1.00000
  As6 As 0.53751 0.95794 0.25051 1.00000
  W1 W 0.35761 0.35761 0.35761 1.00000
  W2 W 0.85761 0.85761 0.85761 1.00000
  O1 O 0.51270 0.13115 0.29837 1.00000
  O2 O 0.13115 0.29837 0.51270 1.00000
  O3 O 0.25679 0.06432 0.91944 1.00000
  O4 O 0.29837 0.51270 0.13115 1.00000
  O5 O 0.63115 0.01270 0.79837 1.00000
  O6 O 0.44205 0.24309 0.57634 1.00000
  O7 O 0.91944 0.25679 0.06432 1.00000
  O8 O 0.57634 0.44205 0.24309 1.00000
  O9 O 0.99180 0.18847 0.37584 1.00000
  O10 O 0.24309 0.57634 0.44205 1.00000
  O11 O 0.94205 0.07634 0.74309 1.00000
  O12 O 0.18847 0.37584 0.99180 1.00000
  O13 O 0.79837 0.63115 0.01270 1.00000
  O14 O 0.06432 0.91944 0.25679 1.00000
  O15 O 0.75679 0.41944 0.56432 1.00000
  O16 O 0.01270 0.79837 0.63115 1.00000
  O17 O 0.41944 0.56432 0.75679 1.00000
  O18 O 0.07634 0.74309 0.94205 1.00000
  O19 O 0.56432 0.75679 0.41944 1.00000
  O20 O 0.37584 0.99180 0.18847 1.00000
  O21 O 0.68847 0.49180 0.87584 1.00000
  O22 O 0.74309 0.94205 0.07634 1.00000
  O23 O 0.87584 0.68847 0.49180 1.00000
  O24 O 0.49180 0.87584 0.68847 1.00000
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