ErMgRhO4
Alexandria ALEXAlex-ID: agm005061069 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_651_spg74
ErRhO3 MgO
2022-07-16 03:46:22.492094
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005061069).
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 agm005061069
data_agm005061069
_cell_length_a 6.35129
_cell_length_b 6.24834
_cell_length_c 6.50664
_cell_angle_alpha 121.37715
_cell_angle_beta 90.00000
_cell_angle_gamma 120.54653
_cell_volume 177.13656
_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
Er1 Er 0.50000 0.00000 0.50000 1.00000
Er2 Er 0.50000 0.00000 0.00000 1.00000
Mg1 Mg 0.88858 0.77716 0.13858 1.00000
Mg2 Mg 0.11142 0.22284 0.86142 1.00000
Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Rh2 Rh 0.00000 0.50000 0.50000 1.00000
O1 O 0.76367 0.52735 0.73244 1.00000
O2 O 0.26807 0.00776 0.25388 1.00000
O3 O 0.73969 0.00776 0.25388 1.00000
O4 O 0.76367 0.52735 0.29490 1.00000
O5 O 0.23633 0.47265 0.70510 1.00000
O6 O 0.73193 0.99224 0.74612 1.00000
O7 O 0.26031 0.99224 0.74612 1.00000
O8 O 0.23633 0.47265 0.26756 1.00000
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