AlSb(WO4)2

Alexandria ALEX

Alex-ID: agm005252983 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

AlSb(WO4)2

Alex-ID

agm005252983

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

190.44

Å³

晶胞参数 a

5.3933

晶胞参数 b

5.4554

晶胞参数 c

6.8677

α 角

107.12

β 角

99.34

γ 角

89.11

组成

元素组成（原子分数）

组成信息

化学式

AlSb(WO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1313

eV/atom

形成能

-2.1907

eV/atom

校正后总能量

-99.7285

原始总能量

-85.4082

电子结构

间接带隙

1.8879

直接带隙

1.9795

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D8_986_spg12

分解产物

Sb2WO6 WO3 Al2O3 WO2

计算时间

2024-10-09 17:49:32

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: agm005252983).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005252983
data_agm005252983
_cell_length_a     5.39332
_cell_length_b     5.45540
_cell_length_c     6.86766
_cell_angle_alpha  107.12477
_cell_angle_beta   99.33685
_cell_angle_gamma  89.10572
_cell_volume       190.43747
_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 0.49914 0.31693 0.99479 1.00000
  Sb1 Sb 0.04548 0.93762 0.03280 1.00000
  W1 W 0.29791 0.33131 0.48899 1.00000
  W2 W 0.75831 0.78817 0.41471 1.00000
  O1 O 0.29658 0.24719 0.15926 1.00000
  O2 O 0.02876 0.59848 0.49439 1.00000
  O3 O 0.64023 0.63227 0.13891 1.00000
  O4 O 0.30027 0.32090 0.77110 1.00000
  O5 O 0.03448 0.99729 0.33853 1.00000
  O6 O 0.54494 0.63467 0.52902 1.00000
  O7 O 0.60405 0.09959 0.47987 1.00000
  O8 O 0.74974 0.11317 0.96153 1.00000

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