Pr2Y5ErSc
Alexandria ALEXAlex-ID: agm005152689 · 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
YEr5 Y5Er PrY2 Sc
2023-01-19 13:54:03.254397
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152689).
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 agm005152689
data_agm005152689
_cell_length_a 5.56582
_cell_length_b 10.55488
_cell_length_c 10.36073
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.28740
_cell_volume 587.12048
_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 0.88803 0.77605 0.81366 1.00000
Pr2 Pr 0.11666 0.23333 0.73449 1.00000
Pr3 Pr 0.11197 0.22395 0.31366 1.00000
Pr4 Pr 0.88334 0.76667 0.23449 1.00000
Y1 Y 0.36723 0.73446 0.02028 1.00000
Y2 Y 0.73002 0.46004 0.83098 1.00000
Y3 Y 0.48337 0.96674 0.74017 1.00000
Y4 Y 0.29825 0.59650 0.69847 1.00000
Y5 Y 0.98494 0.96988 0.51416 1.00000
Y6 Y 0.63277 0.26554 0.52028 1.00000
Y7 Y 0.26998 0.53996 0.33098 1.00000
Y8 Y 0.51663 0.03326 0.24017 1.00000
Y9 Y 0.70175 0.40350 0.19847 1.00000
Y10 Y 0.01506 0.03012 0.01416 1.00000
Er1 Er 0.59470 0.18941 0.95505 1.00000
Er2 Er 0.40530 0.81059 0.45505 1.00000
Sc1 Sc 0.80878 0.61755 0.51670 1.00000
Sc2 Sc 0.19122 0.38245 0.01670 1.00000
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