导航

HEAS Data Platform · 材料科学计算数据库

AlCr(WO4)2

Alexandria ALEX

Alex-ID: agm005273245 · 空间群: P1 (#1)

基础信息

化学式
AlCr(WO4)2
Alex-ID
agm005273245
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
172.68
ų
晶胞参数 a
5.0502
Å
晶胞参数 b
5.8301
Å
晶胞参数 c
6.6982
Å
α 角
68.14
°
β 角
82.11
°
γ 角
70.65
°

组成

元素组成(原子分数)
组成信息
化学式
AlCr(WO4)2
Al
1.00 · 8.3%
Cr
1.00 · 8.3%
W
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1473
eV/atom
形成能
-2.3152
eV/atom
校正后总能量
-106.7233
eV
原始总能量
-90.3900
eV

电子结构

间接带隙
1.9545
eV
直接带隙
1.9912
eV
费米能级态密度
0.0000
总磁矩
5.0000
μB

其他信息

原型 ID

ABC2D8_227_spg1

分解产物

CrWO4 WO3 Al2O3 WO2

计算时间

2023-05-05 08:41:11.881619

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: agm005273245).

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 agm005273245
data_agm005273245
_cell_length_a     5.05017
_cell_length_b     5.83015
_cell_length_c     6.69817
_cell_angle_alpha  68.14487
_cell_angle_beta   82.10897
_cell_angle_gamma  70.64931
_cell_volume       172.67936
_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
  Al1 Al 0.45033 0.46862 0.42574 1.00000
  Cr1 Cr 0.97338 0.13600 0.76891 1.00000
  W1 W 0.70126 0.77809 0.61284 1.00000
  W2 W 0.25075 0.49844 0.91817 1.00000
  O1 O 0.62812 0.70635 0.38097 1.00000
  O2 O 0.70308 0.14756 0.52730 1.00000
  O3 O 0.63601 0.41888 0.80532 1.00000
  O4 O 0.87477 0.72649 0.89217 1.00000
  O5 O 0.18722 0.19182 0.98489 1.00000
  O6 O 0.32839 0.48938 0.18240 1.00000
  O7 O 0.32152 0.86464 0.73240 1.00000
  O8 O 0.14526 0.55614 0.59041 1.00000
获取直接链接