W11O12

Alexandria ALEX

Alex-ID: agm005221709 · 空间群: Cmm2 (#35)

Alexandria Database API

基础信息

化学式

W11O12

Alex-ID

agm005221709

元素数

位点数

空间群

Cmm2 (#35)

晶系

orthorhombic

体积

354.97

Å³

晶胞参数 a

4.3426

晶胞参数 b

6.5933

晶胞参数 c

12.8282

α 角

104.89

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

W11O12

11.00 · 47.8%

12.00 · 52.2%

能量与稳定性

凸包上方能量

1.2502

eV/atom

形成能

-0.3553

eV/atom

校正后总能量

-210.1563

原始总能量

-153.8679

电子结构

间接带隙

0.0000

直接带隙

0.0262

费米能级态密度

1.3959

总磁矩

19.4831

μB

其他信息

原型 ID

A11B12_65_spg35

分解产物

WO2 W

计算时间

2024-10-13 21:20:26

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: agm005221709).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005221709
data_agm005221709
_cell_length_a     4.34260
_cell_length_b     6.59332
_cell_length_c     12.82825
_cell_angle_alpha  104.89121
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.96531
_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 0.37231 0.23888 0.47776 1.00000
  W2 W 0.37231 0.76112 0.52224 1.00000
  W3 W 0.08590 0.14146 0.28292 1.00000
  W4 W 0.08590 0.85854 0.71708 1.00000
  W5 W 0.09092 0.66090 0.32180 1.00000
  W6 W 0.09092 0.33910 0.67820 1.00000
  W7 W 0.58195 0.33199 0.13662 1.00000
  W8 W 0.58195 0.66801 0.86338 1.00000
  W9 W 0.58195 0.19537 0.86338 1.00000
  W10 W 0.58195 0.80463 0.13662 1.00000
  W11 W 0.08121 0.00000 0.00000 1.00000
  O1 O 0.58787 0.12042 0.24084 1.00000
  O2 O 0.58787 0.87958 0.75916 1.00000
  O3 O 0.58115 0.00000 0.00000 1.00000
  O4 O 0.58409 0.50000 0.50000 1.00000
  O5 O 0.58409 0.00000 0.50000 1.00000
  O6 O 0.08131 0.28004 0.13142 1.00000
  O7 O 0.08131 0.71996 0.86858 1.00000
  O8 O 0.08131 0.14862 0.86858 1.00000
  O9 O 0.08131 0.85138 0.13142 1.00000
  O10 O 0.58149 0.62728 0.25456 1.00000
  O11 O 0.58149 0.37272 0.74544 1.00000
  O12 O 0.57947 0.50000 0.00000 1.00000

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