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W3O8

Alexandria ALEX

Alex-ID: agm005508484 · 空间群: P-1 (#2)

基础信息

化学式
W3O8
Alex-ID
agm005508484
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
175.91
ų
晶胞参数 a
5.0817
Å
晶胞参数 b
5.4661
Å
晶胞参数 c
7.0234
Å
α 角
110.15
°
β 角
92.41
°
γ 角
104.12
°

组成

元素组成(原子分数)
组成信息
化学式
W3O8
W
3.00 · 27.3%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1543
eV/atom
形成能
-1.9820
eV/atom
校正后总能量
-100.3271
eV
原始总能量
-81.6558
eV

电子结构

间接带隙
2.8102
eV
直接带隙
2.8406
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

A3B8_61_spg2

分解产物

WO2 WO3

计算时间

2023-03-15 11:24:36.997584

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: agm005508484).

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 agm005508484
data_agm005508484
_cell_length_a     5.08175
_cell_length_b     5.46609
_cell_length_c     7.02335
_cell_angle_alpha  110.14750
_cell_angle_beta   92.41193
_cell_angle_gamma  104.11641
_cell_volume       175.90954
_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
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.23835 0.53632 0.18487 1.00000
  W3 W 0.76165 0.46368 0.81513 1.00000
  O1 O 0.15447 0.71647 0.41740 1.00000
  O2 O 0.37023 0.27128 0.23231 1.00000
  O3 O 0.12059 0.70632 0.97619 1.00000
  O4 O 0.42351 0.22941 0.83690 1.00000
  O5 O 0.62977 0.72872 0.76769 1.00000
  O6 O 0.84553 0.28353 0.58260 1.00000
  O7 O 0.87941 0.29368 0.02381 1.00000
  O8 O 0.57649 0.77059 0.16310 1.00000
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