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P(W3O10)4

Alexandria ALEX

Alex-ID: agm006232162 · 空间群: Pn-3m (#224)

Alexandria Database API

基础信息

化学式
P(W3O10)4
Alex-ID
agm006232162
元素数
3
位点数
106
空间群
Pn-3m (#224)
晶系
cubic
体积
1,879.08
ų
晶胞参数 a
12.3400
Å
晶胞参数 b
12.3400
Å
晶胞参数 c
12.3400
Å
α 角
90.00
°
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
P(W3O10)4
P
2.00 · 1.9%
W
24.00 · 22.6%
O
80.00 · 75.5%

能量与稳定性

凸包上方能量
0.1288
eV/atom
形成能
-2.0143
eV/atom
校正后总能量
-931.8651
eV
原始总能量
-771.2579
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
77.3727
总磁矩
7.5011
μB

其他信息

原型 ID

AB12C40_2_spg224

分解产物

WO5 P2W2O11 WO3

计算时间

2023-11-03 20:08:38

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: agm006232162).

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 agm006232162
data_agm006232162
_cell_length_a     12.34000
_cell_length_b     12.34000
_cell_length_c     12.34000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1879.07931
_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
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  W1 W 0.70901 0.70901 0.49269 1.00000
  W2 W 0.50731 0.70901 0.29099 1.00000
  W3 W 0.70901 0.50731 0.29099 1.00000
  W4 W 0.70901 0.29099 0.50731 1.00000
  W5 W 0.50731 0.29099 0.70901 1.00000
  W6 W 0.70901 0.49269 0.70901 1.00000
  W7 W 0.29099 0.70901 0.50731 1.00000
  W8 W 0.49269 0.70901 0.70901 1.00000
  W9 W 0.29099 0.50731 0.70901 1.00000
  W10 W 0.29099 0.29099 0.49269 1.00000
  W11 W 0.49269 0.29099 0.29099 1.00000
  W12 W 0.29099 0.49269 0.29099 1.00000
  W13 W 0.79099 0.79099 0.00731 1.00000
  W14 W 0.99269 0.79099 0.20901 1.00000
  W15 W 0.79099 0.99269 0.20901 1.00000
  W16 W 0.79099 0.20901 0.99269 1.00000
  W17 W 0.99269 0.20901 0.79099 1.00000
  W18 W 0.79099 0.00731 0.79099 1.00000
  W19 W 0.20901 0.79099 0.99269 1.00000
  W20 W 0.00731 0.79099 0.79099 1.00000
  W21 W 0.20901 0.99269 0.79099 1.00000
  W22 W 0.20901 0.20901 0.00731 1.00000
  W23 W 0.00731 0.20901 0.20901 1.00000
  W24 W 0.20901 0.00731 0.20901 1.00000
  O1 O 0.57246 0.57246 0.42754 1.00000
  O2 O 0.57246 0.42754 0.57246 1.00000
  O3 O 0.42754 0.57246 0.57246 1.00000
  O4 O 0.42754 0.42754 0.42754 1.00000
  O5 O 0.92754 0.92754 0.07246 1.00000
  O6 O 0.92754 0.07246 0.92754 1.00000
  O7 O 0.07246 0.92754 0.92754 1.00000
  O8 O 0.07246 0.07246 0.07246 1.00000
  O9 O 0.59636 0.59636 0.74684 1.00000
  O10 O 0.25316 0.59636 0.40364 1.00000
  O11 O 0.59636 0.25316 0.40364 1.00000
  O12 O 0.59636 0.40364 0.25316 1.00000
  O13 O 0.25316 0.40364 0.59636 1.00000
  O14 O 0.59636 0.74684 0.59636 1.00000
  O15 O 0.40364 0.59636 0.25316 1.00000
  O16 O 0.74684 0.59636 0.59636 1.00000
  O17 O 0.40364 0.25316 0.59636 1.00000
  O18 O 0.40364 0.40364 0.74684 1.00000
  O19 O 0.74684 0.40364 0.40364 1.00000
  O20 O 0.40364 0.74684 0.40364 1.00000
  O21 O 0.90364 0.90364 0.75316 1.00000
  O22 O 0.24684 0.90364 0.09636 1.00000
  O23 O 0.90364 0.24684 0.09636 1.00000
  O24 O 0.90364 0.09636 0.24684 1.00000
  O25 O 0.24684 0.09636 0.90364 1.00000
  O26 O 0.90364 0.75316 0.90364 1.00000
  O27 O 0.09636 0.90364 0.24684 1.00000
  O28 O 0.75316 0.90364 0.90364 1.00000
  O29 O 0.09636 0.24684 0.90364 1.00000
  O30 O 0.09636 0.09636 0.75316 1.00000
  O31 O 0.75316 0.09636 0.09636 1.00000
  O32 O 0.09636 0.75316 0.09636 1.00000
  O33 O 0.62049 0.62049 0.22375 1.00000
  O34 O 0.77625 0.62049 0.37951 1.00000
  O35 O 0.62049 0.77625 0.37951 1.00000
  O36 O 0.62049 0.37951 0.77625 1.00000
  O37 O 0.77625 0.37951 0.62049 1.00000
  O38 O 0.62049 0.22375 0.62049 1.00000
  O39 O 0.37951 0.62049 0.77625 1.00000
  O40 O 0.22375 0.62049 0.62049 1.00000
  O41 O 0.37951 0.77625 0.62049 1.00000
  O42 O 0.37951 0.37951 0.22375 1.00000
  O43 O 0.22375 0.37951 0.37951 1.00000
  O44 O 0.37951 0.22375 0.37951 1.00000
  O45 O 0.87951 0.87951 0.27625 1.00000
  O46 O 0.72375 0.87951 0.12049 1.00000
  O47 O 0.87951 0.72375 0.12049 1.00000
  O48 O 0.87951 0.12049 0.72375 1.00000
  O49 O 0.72375 0.12049 0.87951 1.00000
  O50 O 0.87951 0.27625 0.87951 1.00000
  O51 O 0.12049 0.87951 0.72375 1.00000
  O52 O 0.27625 0.87951 0.87951 1.00000
  O53 O 0.12049 0.72375 0.87951 1.00000
  O54 O 0.12049 0.12049 0.27625 1.00000
  O55 O 0.27625 0.12049 0.12049 1.00000
  O56 O 0.12049 0.27625 0.12049 1.00000
  O57 O 0.80663 0.80663 0.51464 1.00000
  O58 O 0.48536 0.80663 0.19337 1.00000
  O59 O 0.80663 0.48536 0.19337 1.00000
  O60 O 0.80663 0.19337 0.48536 1.00000
  O61 O 0.48536 0.19337 0.80663 1.00000
  O62 O 0.80663 0.51464 0.80663 1.00000
  O63 O 0.19337 0.80663 0.48536 1.00000
  O64 O 0.51464 0.80663 0.80663 1.00000
  O65 O 0.19337 0.48536 0.80663 1.00000
  O66 O 0.19337 0.19337 0.51464 1.00000
  O67 O 0.51464 0.19337 0.19337 1.00000
  O68 O 0.19337 0.51464 0.19337 1.00000
  O69 O 0.69337 0.69337 0.98536 1.00000
  O70 O 0.01464 0.69337 0.30663 1.00000
  O71 O 0.69337 0.01464 0.30663 1.00000
  O72 O 0.69337 0.30663 0.01464 1.00000
  O73 O 0.01464 0.30663 0.69337 1.00000
  O74 O 0.69337 0.98536 0.69337 1.00000
  O75 O 0.30663 0.69337 0.01464 1.00000
  O76 O 0.98536 0.69337 0.69337 1.00000
  O77 O 0.30663 0.01464 0.69337 1.00000
  O78 O 0.30663 0.30663 0.98536 1.00000
  O79 O 0.98536 0.30663 0.30663 1.00000
  O80 O 0.30663 0.98536 0.30663 1.00000
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