PmPr5SmEr2
Alexandria ALEXAlex-ID: agm005166239 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_204_spg36
Pm2Pr Pm2SmEr6 PrSm4 Pr
2023-01-19 13:54:35.869873
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005166239).
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 agm005166239
data_agm005166239
_cell_length_a 5.72414
_cell_length_b 10.68735
_cell_length_c 10.76502
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.53339
_cell_volume 634.50510
_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 0.80022 0.60045 0.50993 1.00000
Pm2 Pm 0.19978 0.39955 0.00993 1.00000
Pr1 Pr 0.38949 0.77897 0.02576 1.00000
Pr2 Pr 0.71916 0.43833 0.81069 1.00000
Pr3 Pr 0.47868 0.95737 0.74251 1.00000
Pr4 Pr 0.29538 0.59076 0.70349 1.00000
Pr5 Pr 0.98383 0.96766 0.52176 1.00000
Pr6 Pr 0.61051 0.22103 0.52576 1.00000
Pr7 Pr 0.28084 0.56167 0.31069 1.00000
Pr8 Pr 0.52132 0.04263 0.24251 1.00000
Pr9 Pr 0.70462 0.40924 0.20349 1.00000
Pr10 Pr 0.01617 0.03234 0.02176 1.00000
Sm1 Sm 0.58864 0.17729 0.95399 1.00000
Sm2 Sm 0.41136 0.82271 0.45399 1.00000
Er1 Er 0.88297 0.76593 0.81834 1.00000
Er2 Er 0.11133 0.22267 0.73750 1.00000
Er3 Er 0.11703 0.23407 0.31834 1.00000
Er4 Er 0.88867 0.77733 0.23750 1.00000
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