As2W5O19
Alexandria ALEXAlex-ID: agm007920172 · 空间群: P2_1/c (#14)
基础信息
化学式
As2W5O19
Alex-ID
agm007920172
元素数
3
位点数
52
空间群
P2_1/c (#14)
晶系
monoclinic
体积
782.85
ų
晶胞参数 a
5.4569
Å
晶胞参数 b
6.7713
Å
晶胞参数 c
21.8204
Å
α 角
90.00
°
β 角
103.84
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
As2W5O19
As
4.00 · 7.7%
W
10.00 · 19.2%
O
38.00 · 73.1%
能量与稳定性
凸包上方能量
0.0373
eV/atom
形成能
-1.9986
eV/atom
校正后总能量
-440.4712
eV
原始总能量
-370.2742
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0895
eV
费米能级态密度
2.9046
总磁矩
4.0013
μB
其他信息
原型 ID
A2B5C19_1_spg14
分解产物
WO3 AsO2
计算时间
2025-01-30 11:08:11
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: agm007920172).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007920172
data_agm007920172
_cell_length_a 5.45691
_cell_length_b 6.77134
_cell_length_c 21.82041
_cell_angle_alpha 90.00000
_cell_angle_beta 103.84433
_cell_angle_gamma 90.00000
_cell_volume 782.85392
_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
As1 As 0.67406 0.96509 0.69737 1.00000
As2 As 0.67406 0.53491 0.19737 1.00000
As3 As 0.32594 0.46509 0.80263 1.00000
As4 As 0.32594 0.03491 0.30263 1.00000
W1 W 0.43147 0.67328 0.42806 1.00000
W2 W 0.56853 0.17328 0.07194 1.00000
W3 W 0.43147 0.82672 0.92806 1.00000
W4 W 0.56853 0.32672 0.57194 1.00000
W5 W 0.13780 0.84499 0.14289 1.00000
W6 W 0.00000 0.00000 0.50000 1.00000
W7 W 0.86220 0.15501 0.85711 1.00000
W8 W 0.86220 0.34499 0.35711 1.00000
W9 W 0.00000 0.50000 0.00000 1.00000
W10 W 0.13780 0.65501 0.64289 1.00000
O1 O 0.60885 0.01777 0.88308 1.00000
O2 O 0.39115 0.98223 0.11692 1.00000
O3 O 0.26791 0.32031 0.04303 1.00000
O4 O 0.73209 0.82031 0.45697 1.00000
O5 O 0.75798 0.35615 0.03628 1.00000
O6 O 0.87431 0.69643 0.17527 1.00000
O7 O 0.65113 0.31767 0.15704 1.00000
O8 O 0.11467 0.52441 0.39314 1.00000
O9 O 0.34887 0.68233 0.84296 1.00000
O10 O 0.26791 0.17969 0.54303 1.00000
O11 O 0.60885 0.48223 0.38308 1.00000
O12 O 0.65113 0.18233 0.65704 1.00000
O13 O 0.88533 0.47559 0.60686 1.00000
O14 O 0.12569 0.30357 0.82473 1.00000
O15 O 0.34887 0.81767 0.34296 1.00000
O16 O 0.79749 0.00477 0.77569 1.00000
O17 O 0.92418 0.32200 0.92752 1.00000
O18 O 0.20251 0.50477 0.72431 1.00000
O19 O 0.61502 0.35939 0.80836 1.00000
O20 O 0.07582 0.82200 0.57248 1.00000
O21 O 0.73209 0.67969 0.95697 1.00000
O22 O 0.07582 0.67800 0.07248 1.00000
O23 O 0.92418 0.17800 0.42752 1.00000
O24 O 0.61502 0.14061 0.30836 1.00000
O25 O 0.39115 0.51777 0.61692 1.00000
O26 O 0.20251 0.99523 0.22431 1.00000
O27 O 0.38498 0.85939 0.69164 1.00000
O28 O 0.75798 0.14385 0.53628 1.00000
O29 O 0.79749 0.49523 0.27569 1.00000
O30 O 0.88533 0.02441 0.10686 1.00000
O31 O 0.87431 0.80357 0.67527 1.00000
O32 O 0.24202 0.85615 0.46372 1.00000
O33 O 0.38498 0.64061 0.19164 1.00000
O34 O 0.11467 0.97559 0.89314 1.00000
O35 O 0.12569 0.19643 0.32473 1.00000
O36 O 0.24202 0.64385 0.96372 1.00000
O37 O 0.50000 0.00000 0.00000 1.00000
O38 O 0.50000 0.50000 0.50000 1.00000
