ErSc(H3Au)2
Alexandria ALEXAlex-ID: agm007686105 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_598_spg1
ScH3 ScAu4 ErH3 H6Au
2024-02-07 21:00:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007686105).
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 agm007686105
data_agm007686105
_cell_length_a 5.13199
_cell_length_b 5.10155
_cell_length_c 5.18912
_cell_angle_alpha 112.33128
_cell_angle_beta 95.13957
_cell_angle_gamma 112.60498
_cell_volume 111.50976
_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 0.50000 0.00000 0.50000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
H1 H 0.58510 0.73992 0.72668 1.00000
H2 H 0.79153 0.24125 0.93653 1.00000
H3 H 0.72499 0.77938 0.20556 1.00000
H4 H 0.41490 0.26008 0.27332 1.00000
H5 H 0.20847 0.75875 0.06347 1.00000
H6 H 0.27501 0.22062 0.79444 1.00000
Au1 Au 0.17905 0.47071 0.68448 1.00000
Au2 Au 0.82095 0.52929 0.31552 1.00000
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