CaZrP3WO12
Alexandria ALEXAlex-ID: agm010943205 · 空间群: R3c (#161)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E12_0_spg161
P3(WO6)2 CaZr(PO4)2 W
2025-01-15 06:31:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010943205).
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 agm010943205
data_agm010943205
_cell_length_a 9.15879
_cell_length_b 9.15879
_cell_length_c 9.15879
_cell_angle_alpha 58.29739
_cell_angle_beta 58.29739
_cell_angle_gamma 58.29739
_cell_volume 522.06710
_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
Ca1 Ca 0.00239 0.00239 0.00239 1.00000
Ca2 Ca 0.50239 0.50239 0.50239 1.00000
Zr1 Zr 0.85292 0.85292 0.85292 1.00000
Zr2 Zr 0.35292 0.35292 0.35292 1.00000
P1 P 0.24775 0.95443 0.54591 1.00000
P2 P 0.95443 0.54591 0.24775 1.00000
P3 P 0.54591 0.24775 0.95443 1.00000
P4 P 0.45443 0.74775 0.04591 1.00000
P5 P 0.04591 0.45443 0.74775 1.00000
P6 P 0.74775 0.04591 0.45443 1.00000
W1 W 0.64542 0.64542 0.64542 1.00000
W2 W 0.14542 0.14542 0.14542 1.00000
O1 O 0.69543 0.89615 0.48873 1.00000
O2 O 0.48873 0.69543 0.89615 1.00000
O3 O 0.08438 0.94138 0.73231 1.00000
O4 O 0.89615 0.48873 0.69543 1.00000
O5 O 0.19543 0.98873 0.39615 1.00000
O6 O 0.40659 0.76857 0.56971 1.00000
O7 O 0.94138 0.73231 0.08438 1.00000
O8 O 0.76857 0.56971 0.40659 1.00000
O9 O 0.61206 0.80083 0.00398 1.00000
O10 O 0.56971 0.40659 0.76857 1.00000
O11 O 0.26857 0.90659 0.06971 1.00000
O12 O 0.00398 0.61206 0.80083 1.00000
O13 O 0.98873 0.39615 0.19543 1.00000
O14 O 0.73231 0.08438 0.94138 1.00000
O15 O 0.44138 0.58438 0.23231 1.00000
O16 O 0.39615 0.19543 0.98873 1.00000
O17 O 0.23231 0.44138 0.58438 1.00000
O18 O 0.06971 0.26857 0.90659 1.00000
O19 O 0.58438 0.23231 0.44138 1.00000
O20 O 0.80083 0.00398 0.61206 1.00000
O21 O 0.11206 0.50398 0.30083 1.00000
O22 O 0.90659 0.06971 0.26857 1.00000
O23 O 0.50398 0.30083 0.11206 1.00000
O24 O 0.30083 0.11206 0.50398 1.00000
