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AlCo(WO4)2

Alexandria ALEX

Alex-ID: agm005282683 · 空间群: P1 (#1)

基础信息

化学式
AlCo(WO4)2
Alex-ID
agm005282683
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
135.80
ų
晶胞参数 a
5.0874
Å
晶胞参数 b
5.6059
Å
晶胞参数 c
5.6795
Å
α 角
108.68
°
β 角
91.02
°
γ 角
115.79
°

组成

元素组成(原子分数)
组成信息
化学式
AlCo(WO4)2
Al
1.00 · 8.3%
Co
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
0.0989
eV/atom
形成能
-2.1994
eV/atom
校正后总能量
-102.8341
eV
原始总能量
-86.6398
eV

电子结构

间接带隙
1.9083
eV
直接带隙
2.0262
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

CoWO4 Al2CoO4 WO3 WO2

计算时间

2023-05-05 08:41:09.331480

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: agm005282683).

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 agm005282683
data_agm005282683
_cell_length_a     5.08740
_cell_length_b     5.60593
_cell_length_c     5.67950
_cell_angle_alpha  108.67557
_cell_angle_beta   91.02342
_cell_angle_gamma  115.78551
_cell_volume       135.80445
_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 0.47624 0.10783 0.72803 1.00000
  Co1 Co 0.99354 0.16433 0.42210 1.00000
  W1 W 0.70884 0.58748 0.37395 1.00000
  W2 W 0.22373 0.60790 0.03513 1.00000
  O1 O 0.68197 0.87348 0.63058 1.00000
  O2 O 0.71026 0.33164 0.52522 1.00000
  O3 O 0.67285 0.80097 0.15778 1.00000
  O4 O 0.77966 0.36232 0.02427 1.00000
  O5 O 0.25434 0.86039 0.88710 1.00000
  O6 O 0.25838 0.30828 0.75283 1.00000
  O7 O 0.28951 0.37538 0.24679 1.00000
  O8 O 0.15078 0.81610 0.39471 1.00000
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