Er4Sb2H
Alexandria ALEXAlex-ID: agm003447647 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1015_spg11
Er5Sb3 Er ErH2
2022-02-17 17:46:10.576159
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003447647).
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 agm003447647
data_agm003447647
_cell_length_a 6.23381
_cell_length_b 6.32282
_cell_length_c 8.86759
_cell_angle_alpha 89.99711
_cell_angle_beta 107.89704
_cell_angle_gamma 89.96851
_cell_volume 332.60554
_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 0.53757 0.50166 0.30246 1.00000
Er2 Er 0.14916 0.75017 0.94347 1.00000
Er3 Er 0.85084 0.24983 0.05653 1.00000
Er4 Er 0.53726 0.99811 0.30239 1.00000
Er5 Er 0.93118 0.24981 0.65596 1.00000
Er6 Er 0.46274 0.00189 0.69761 1.00000
Er7 Er 0.46243 0.49834 0.69754 1.00000
Er8 Er 0.06882 0.75019 0.34404 1.00000
Sb1 Sb 0.69573 0.74991 0.02707 1.00000
Sb2 Sb 0.30427 0.25009 0.97293 1.00000
Sb3 Sb 0.15320 0.25020 0.39594 1.00000
Sb4 Sb 0.84680 0.74980 0.60406 1.00000
H1 H 0.29391 0.74990 0.20070 1.00000
H2 H 0.70609 0.25010 0.79930 1.00000
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