Pr8CuOs3Br4
Alexandria ALEXAlex-ID: agm004714866 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_64_spg12
PrCu Pr3Os Pr3OsBr3 Pr2Os2Br
2023-02-03 13:25:51.731647
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714866).
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 agm004714866
data_agm004714866
_cell_length_a 8.33257
_cell_length_b 9.26125
_cell_length_c 8.33337
_cell_angle_alpha 116.76704
_cell_angle_beta 119.99683
_cell_angle_gamma 90.00000
_cell_volume 475.71858
_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
Pr1 Pr 0.23871 0.69697 0.95828 1.00000
Pr2 Pr 0.23881 0.69718 0.47762 1.00000
Pr3 Pr 0.26634 0.29916 0.53268 1.00000
Pr4 Pr 0.71957 0.69697 0.95828 1.00000
Pr5 Pr 0.28043 0.30303 0.04172 1.00000
Pr6 Pr 0.73366 0.70084 0.46732 1.00000
Pr7 Pr 0.76119 0.30282 0.52238 1.00000
Pr8 Pr 0.76129 0.30303 0.04172 1.00000
Cu1 Cu 0.00000 0.50000 0.00000 1.00000
Os1 Os 0.50000 0.50000 0.00000 1.00000
Os2 Os 0.50000 0.50000 0.50000 1.00000
Os3 Os 0.00000 0.50000 0.50000 1.00000
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
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