PW5O17
Alexandria ALEXAlex-ID: agm005285401 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
PW5O17
Alex-ID
agm005285401
元素数
3
位点数
92
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
1,338.14
ų
晶胞参数 a
36.7605
Å
晶胞参数 b
5.4297
Å
晶胞参数 c
6.7041
Å
α 角
90.06
°
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
PW5O17
P
4.00 · 4.3%
W
20.00 · 21.7%
O
68.00 · 73.9%
能量与稳定性
凸包上方能量
0.0006
eV/atom
形成能
-2.2541
eV/atom
校正后总能量
-825.2362
eV
原始总能量
-690.4605
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0583
eV
费米能级态密度
2.7518
总磁矩
4.0527
μB
其他信息
原型 ID
AB5C17_1_spg4
分解产物
PWO5 WO3
计算时间
2023-05-03 02:10:00.390751
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: agm005285401).
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 agm005285401
data_agm005285401
_cell_length_a 36.76055
_cell_length_b 5.42969
_cell_length_c 6.70414
_cell_angle_alpha 90.06012
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1338.13549
_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 0.30004 0.99598 0.45146 1.00000
P2 P 0.80004 0.00402 0.54854 1.00000
P3 P 0.23917 0.50803 0.95106 1.00000
P4 P 0.73917 0.49197 0.04894 1.00000
W1 W 0.32809 0.49982 0.75636 1.00000
W2 W 0.82809 0.50018 0.24364 1.00000
W3 W 0.21111 0.00373 0.25619 1.00000
W4 W 0.71111 0.99627 0.74381 1.00000
W5 W 0.37033 0.99809 0.09362 1.00000
W6 W 0.87033 0.00191 0.90638 1.00000
W7 W 0.16897 0.50504 0.59377 1.00000
W8 W 0.66897 0.49496 0.40623 1.00000
W9 W 0.41405 0.50026 0.42344 1.00000
W10 W 0.91405 0.49974 0.57656 1.00000
W11 W 0.12521 0.00158 0.92293 1.00000
W12 W 0.62521 0.99842 0.07707 1.00000
W13 W 0.45652 0.99720 0.75513 1.00000
W14 W 0.95652 0.00280 0.24487 1.00000
W15 W 0.08310 0.50362 0.25579 1.00000
W16 W 0.58310 0.49638 0.74421 1.00000
W17 W 0.49903 0.49779 0.08593 1.00000
W18 W 0.99903 0.50221 0.91407 1.00000
W19 W 0.04088 0.00236 0.58425 1.00000
W20 W 0.54088 0.99764 0.41575 1.00000
O1 O 0.32395 0.00065 0.26354 1.00000
O2 O 0.82395 0.99935 0.73646 1.00000
O3 O 0.21551 0.50404 0.76227 1.00000
O4 O 0.71551 0.49596 0.23773 1.00000
O5 O 0.40967 0.99964 0.92253 1.00000
O6 O 0.90967 0.00036 0.07747 1.00000
O7 O 0.12943 0.50653 0.42205 1.00000
O8 O 0.62943 0.49347 0.57795 1.00000
O9 O 0.34352 0.75981 0.91750 1.00000
O10 O 0.84352 0.24019 0.08250 1.00000
O11 O 0.19587 0.74440 0.41702 1.00000
O12 O 0.69587 0.25560 0.58298 1.00000
O13 O 0.38726 0.73377 0.24718 1.00000
O14 O 0.88726 0.26623 0.75282 1.00000
O15 O 0.15217 0.77217 0.74556 1.00000
O16 O 0.65217 0.22783 0.25444 1.00000
O17 O 0.39007 0.23678 0.26538 1.00000
O18 O 0.89007 0.76322 0.73462 1.00000
O19 O 0.14938 0.26913 0.76598 1.00000
O20 O 0.64938 0.73087 0.23402 1.00000
O21 O 0.34562 0.26212 0.93312 1.00000
O22 O 0.84562 0.73788 0.06688 1.00000
O23 O 0.19357 0.24264 0.43279 1.00000
O24 O 0.69357 0.75736 0.56721 1.00000
O25 O 0.49698 0.99809 0.59033 1.00000
O26 O 0.99698 0.00191 0.40967 1.00000
O27 O 0.04109 0.50282 0.08654 1.00000
O28 O 0.54109 0.49718 0.91346 1.00000
O29 O 0.47694 0.23047 0.93352 1.00000
O30 O 0.97694 0.76953 0.06648 1.00000
O31 O 0.06229 0.28200 0.43258 1.00000
O32 O 0.56229 0.71800 0.56742 1.00000
O33 O 0.43080 0.76876 0.57628 1.00000
O34 O 0.93080 0.23124 0.42372 1.00000
O35 O 0.10854 0.73241 0.07479 1.00000
O36 O 0.60854 0.26759 0.92521 1.00000
O37 O 0.43360 0.26627 0.59963 1.00000
O38 O 0.93360 0.73373 0.40037 1.00000
O39 O 0.10504 0.23690 0.09813 1.00000
O40 O 0.60504 0.76310 0.90187 1.00000
O41 O 0.47336 0.72889 0.90974 1.00000
O42 O 0.97336 0.27111 0.09026 1.00000
O43 O 0.06530 0.77933 0.40297 1.00000
O44 O 0.56530 0.22067 0.59703 1.00000
O45 O 0.45411 0.50217 0.25453 1.00000
O46 O 0.95411 0.49783 0.74547 1.00000
O47 O 0.08549 0.00173 0.75544 1.00000
O48 O 0.58549 0.99827 0.24456 1.00000
O49 O 0.51773 0.77418 0.23442 1.00000
O50 O 0.01773 0.22582 0.76558 1.00000
O51 O 0.02058 0.72166 0.73577 1.00000
O52 O 0.52058 0.27834 0.26423 1.00000
O53 O 0.36858 0.50064 0.59417 1.00000
O54 O 0.86858 0.49936 0.40583 1.00000
O55 O 0.17049 0.00425 0.09541 1.00000
O56 O 0.67049 0.99575 0.90459 1.00000
O57 O 0.30755 0.22246 0.58353 1.00000
O58 O 0.80755 0.77754 0.41647 1.00000
O59 O 0.23157 0.28182 0.08268 1.00000
O60 O 0.73157 0.71818 0.91732 1.00000
O61 O 0.25982 0.00872 0.38704 1.00000
O62 O 0.75982 0.99128 0.61296 1.00000
O63 O 0.27949 0.49594 0.88775 1.00000
O64 O 0.77949 0.50406 0.11225 1.00000
O65 O 0.30529 0.75370 0.56735 1.00000
O66 O 0.80529 0.24630 0.43265 1.00000
O67 O 0.23387 0.75081 0.06668 1.00000
O68 O 0.73387 0.24919 0.93332 1.00000
