PrEr2ThSc4
Alexandria ALEXAlex-ID: agm004863293 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_268_spg115
Pr Er2Th Sc
2023-01-29 02:20:19.468549
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004863293).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004863293
data_agm004863293
_cell_length_a 4.98521
_cell_length_b 4.99093
_cell_length_c 10.35881
_cell_angle_alpha 61.20921
_cell_angle_beta 89.99972
_cell_angle_gamma 89.99973
_cell_volume 225.87566
_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 0.50000 0.50000 1.00000 1.00000
Er1 Er 0.00000 0.00000 1.00000 1.00000
Er2 Er 0.50000 0.00000 0.50000 1.00000
Th1 Th 0.00000 0.49999 0.50000 1.00000
Sc1 Sc 0.00000 0.75492 0.74540 1.00000
Sc2 Sc 1.00000 0.24508 0.25460 1.00000
Sc3 Sc 0.50000 0.74574 0.25436 1.00000
Sc4 Sc 0.50000 0.25426 0.74564 1.00000
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