CrP4RhO14
Alexandria ALEXAlex-ID: agm021925992 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D14_7_spg1
P5(RhO8)2 Cr(PO3)3 RhO5 RhO2
2025-03-05 09:45:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021925992).
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}
}
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# CIF generated by HEAS from Alexandria entry agm021925992
data_agm021925992
_cell_length_a 4.86657
_cell_length_b 7.01264
_cell_length_c 8.07185
_cell_angle_alpha 89.95495
_cell_angle_beta 89.73037
_cell_angle_gamma 73.74828
_cell_volume 264.46168
_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
Cr1 Cr 0.78220 0.72832 0.50379 1.00000
P1 P 0.60857 0.50791 0.18866 1.00000
P2 P 0.77349 0.10514 0.77200 1.00000
P3 P 0.23918 0.89259 0.26929 1.00000
P4 P 0.38459 0.49498 0.68894 1.00000
Rh1 Rh 0.21879 0.27236 0.00292 1.00000
O1 O 0.98439 0.82323 0.32207 1.00000
O2 O 0.85315 0.91667 0.67298 1.00000
O3 O 0.83226 0.45567 0.04850 1.00000
O4 O 0.72415 0.51028 0.36193 1.00000
O5 O 0.56221 0.64026 0.68065 1.00000
O6 O 0.42890 0.91390 0.41444 1.00000
O7 O 0.42650 0.72929 0.13932 1.00000
O8 O 0.58221 0.27275 0.65254 1.00000
O9 O 0.60050 0.09564 0.93370 1.00000
O10 O 0.40356 0.37266 0.18929 1.00000
O11 O 0.27140 0.49460 0.87042 1.00000
O12 O 0.14020 0.52803 0.56729 1.00000
O13 O 0.13281 0.08318 0.16678 1.00000
O14 O 0.05106 0.16218 0.81356 1.00000
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