SrCrP3WO12
Alexandria ALEXAlex-ID: agm010946084 · 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 CrWO4 CrPO4 Sr2P2O7 SrCrP2O7
2024-08-24 23:47:11.274297
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010946084).
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 agm010946084
data_agm010946084
_cell_length_a 9.16306
_cell_length_b 9.16306
_cell_length_c 9.16306
_cell_angle_alpha 56.60936
_cell_angle_beta 56.60936
_cell_angle_gamma 56.60936
_cell_volume 501.39764
_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
Sr1 Sr 0.99804 0.99804 0.99804 1.00000
Sr2 Sr 0.49804 0.49804 0.49804 1.00000
Cr1 Cr 0.85165 0.85165 0.85165 1.00000
Cr2 Cr 0.35165 0.35165 0.35165 1.00000
P1 P 0.96630 0.24414 0.54249 1.00000
P2 P 0.54249 0.96630 0.24414 1.00000
P3 P 0.24414 0.54249 0.96630 1.00000
P4 P 0.74414 0.46630 0.04249 1.00000
P5 P 0.46630 0.04249 0.74414 1.00000
P6 P 0.04249 0.74414 0.46630 1.00000
W1 W 0.64737 0.64737 0.64737 1.00000
W2 W 0.14737 0.14737 0.14737 1.00000
O1 O 0.87658 0.72316 0.48396 1.00000
O2 O 0.72316 0.48396 0.87658 1.00000
O3 O 0.93959 0.07138 0.72116 1.00000
O4 O 0.48396 0.87658 0.72316 1.00000
O5 O 0.98396 0.22316 0.37658 1.00000
O6 O 0.78085 0.41634 0.56955 1.00000
O7 O 0.72116 0.93959 0.07138 1.00000
O8 O 0.56955 0.78085 0.41634 1.00000
O9 O 0.77241 0.63055 0.01439 1.00000
O10 O 0.41634 0.56955 0.78085 1.00000
O11 O 0.91634 0.28085 0.06955 1.00000
O12 O 0.63055 0.01439 0.77241 1.00000
O13 O 0.37658 0.98396 0.22316 1.00000
O14 O 0.07138 0.72116 0.93959 1.00000
O15 O 0.57138 0.43959 0.22116 1.00000
O16 O 0.22316 0.37658 0.98396 1.00000
O17 O 0.43959 0.22116 0.57138 1.00000
O18 O 0.28085 0.06955 0.91634 1.00000
O19 O 0.22116 0.57138 0.43959 1.00000
O20 O 0.01439 0.77241 0.63055 1.00000
O21 O 0.51439 0.13055 0.27241 1.00000
O22 O 0.06955 0.91634 0.28085 1.00000
O23 O 0.27241 0.51439 0.13055 1.00000
O24 O 0.13055 0.27241 0.51439 1.00000
