PmYSbO2
Alexandria ALEXAlex-ID: agm005014768 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1563_spg119
PmSb2 Pm2SbO2 PmSb Y2O3
2022-07-04 22:28:18.807380
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014768).
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 agm005014768
data_agm005014768
_cell_length_a 3.91840
_cell_length_b 3.91840
_cell_length_c 7.32712
_cell_angle_alpha 105.50904
_cell_angle_beta 105.50904
_cell_angle_gamma 90.00000
_cell_volume 104.14620
_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
Pm1 Pm 0.83640 0.83640 0.67280 1.00000
Y1 Y 0.16639 0.16639 0.33279 1.00000
Sb1 Sb 0.50293 0.50293 0.00586 1.00000
O1 O 0.74714 0.24714 0.49428 1.00000
O2 O 0.24714 0.74714 0.49428 1.00000
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