BiP2O7
Alexandria ALEXAlex-ID: agm005264554 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_4_spg14
Bi3P3O14 Bi(PO3)3 O2
2024-10-08 03:24:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264554).
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
@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...
# CIF generated by HEAS from Alexandria entry agm005264554
data_agm005264554
_cell_length_a 8.82080
_cell_length_b 7.30881
_cell_length_c 10.16383
_cell_angle_alpha 72.08882
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 623.49993
_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
Bi1 Bi 0.76944 0.71899 0.99291 1.00000
Bi2 Bi 0.73056 0.71899 0.49291 1.00000
Bi3 Bi 0.26944 0.28101 0.50709 1.00000
Bi4 Bi 0.23056 0.28101 0.00709 1.00000
P1 P 0.52401 0.92037 0.71081 1.00000
P2 P 0.97599 0.92037 0.21081 1.00000
P3 P 0.41819 0.53632 0.70628 1.00000
P4 P 0.91819 0.46368 0.79372 1.00000
P5 P 0.08181 0.53632 0.20628 1.00000
P6 P 0.58181 0.46368 0.29372 1.00000
P7 P 0.02401 0.07963 0.78919 1.00000
P8 P 0.47599 0.07963 0.28919 1.00000
O1 O 0.57073 0.87572 0.86352 1.00000
O2 O 0.93362 0.89191 0.82598 1.00000
O3 O 0.65702 0.92488 0.61290 1.00000
O4 O 0.92927 0.87572 0.36352 1.00000
O5 O 0.40271 0.76051 0.69638 1.00000
O6 O 0.56638 0.89191 0.32598 1.00000
O7 O 0.84298 0.92488 0.11290 1.00000
O8 O 0.09729 0.76051 0.19638 1.00000
O9 O 0.92017 0.58066 0.63910 1.00000
O10 O 0.06945 0.49108 0.85968 1.00000
O11 O 0.77940 0.50486 0.87117 1.00000
O12 O 0.27940 0.49514 0.62883 1.00000
O13 O 0.56945 0.50892 0.64032 1.00000
O14 O 0.42017 0.41934 0.86090 1.00000
O15 O 0.57983 0.58066 0.13910 1.00000
O16 O 0.43055 0.49108 0.35968 1.00000
O17 O 0.72060 0.50486 0.37117 1.00000
O18 O 0.22060 0.49514 0.12883 1.00000
O19 O 0.93055 0.50892 0.14032 1.00000
O20 O 0.07983 0.41934 0.36090 1.00000
O21 O 0.90271 0.23949 0.80362 1.00000
O22 O 0.15702 0.07512 0.88710 1.00000
O23 O 0.43362 0.10809 0.67402 1.00000
O24 O 0.59729 0.23949 0.30362 1.00000
O25 O 0.07073 0.12428 0.63648 1.00000
O26 O 0.34298 0.07512 0.38710 1.00000
O27 O 0.06638 0.10809 0.17402 1.00000
O28 O 0.42927 0.12428 0.13648 1.00000
