BaVP3WO12
Alexandria ALEXAlex-ID: agm010944814 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E12_0_spg161
BaVP3WO12
2024-06-24 11:38:22.606252
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010944814).
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 agm010944814
data_agm010944814
_cell_length_a 8.65731
_cell_length_b 8.65731
_cell_length_c 9.45068
_cell_angle_alpha 62.39690
_cell_angle_beta 62.39690
_cell_angle_gamma 59.86031
_cell_volume 517.65706
_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
Ba1 Ba 0.00447 0.49873 0.99357 1.00000
Ba2 Ba 0.49873 0.00447 0.49357 1.00000
V1 V 0.15215 0.65240 0.54588 1.00000
V2 V 0.65240 0.15215 0.04588 1.00000
P1 P 0.75285 0.96180 0.75118 1.00000
P2 P 0.03322 0.25327 0.75305 1.00000
P3 P 0.46098 0.53398 0.75278 1.00000
P4 P 0.53398 0.46098 0.25278 1.00000
P5 P 0.96180 0.75285 0.25118 1.00000
P6 P 0.25327 0.03322 0.25305 1.00000
W1 W 0.34675 0.84954 0.95290 1.00000
W2 W 0.84954 0.34675 0.45290 1.00000
O1 O 0.24586 0.02062 0.09885 1.00000
O2 O 0.51308 0.63268 0.09315 1.00000
O3 O 0.92478 0.78786 0.71258 1.00000
O4 O 0.13330 0.75231 0.08862 1.00000
O5 O 0.75231 0.13330 0.58862 1.00000
O6 O 0.57285 0.93188 0.78802 1.00000
O7 O 0.07064 0.42715 0.71298 1.00000
O8 O 0.21063 0.07484 0.78794 1.00000
O9 O 0.36567 0.48354 0.41017 1.00000
O10 O 0.43633 0.71076 0.77845 1.00000
O11 O 0.71076 0.43633 0.27845 1.00000
O12 O 0.98695 0.75203 0.40077 1.00000
O13 O 0.02062 0.24586 0.59885 1.00000
O14 O 0.28814 0.56783 0.71801 1.00000
O15 O 0.56783 0.28814 0.21801 1.00000
O16 O 0.63268 0.51308 0.59315 1.00000
O17 O 0.78786 0.92478 0.21258 1.00000
O18 O 0.93188 0.57285 0.28802 1.00000
O19 O 0.42715 0.07064 0.21298 1.00000
O20 O 0.24685 0.86417 0.41100 1.00000
O21 O 0.86417 0.24685 0.91100 1.00000
O22 O 0.07484 0.21063 0.28794 1.00000
O23 O 0.48354 0.36567 0.91017 1.00000
O24 O 0.75203 0.98695 0.90077 1.00000
