ErMg(H3Au)2
Alexandria ALEXAlex-ID: agm007705052 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_420_spg15
ErH3 MgH6 MgAu3 H6Au
2024-02-08 22:51:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007705052).
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 agm007705052
data_agm007705052
_cell_length_a 6.34476
_cell_length_b 6.34476
_cell_length_c 5.83839
_cell_angle_alpha 90.99137
_cell_angle_beta 90.99137
_cell_angle_gamma 85.01943
_cell_volume 234.07797
_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 0.17337 0.82663 0.25000 1.00000
Er2 Er 0.82663 0.17337 0.75000 1.00000
Mg1 Mg 0.63599 0.36401 0.25000 1.00000
Mg2 Mg 0.36401 0.63599 0.75000 1.00000
H1 H 0.63639 0.15738 0.02942 1.00000
H2 H 0.84262 0.36361 0.47058 1.00000
H3 H 0.36361 0.84262 0.97058 1.00000
H4 H 0.15738 0.63639 0.52942 1.00000
H5 H 0.98054 0.87033 0.91090 1.00000
H6 H 0.12967 0.01946 0.58910 1.00000
H7 H 0.01946 0.12967 0.08910 1.00000
H8 H 0.87033 0.98054 0.41090 1.00000
H9 H 0.47940 0.65839 0.37781 1.00000
H10 H 0.34161 0.52060 0.12219 1.00000
H11 H 0.52060 0.34161 0.62219 1.00000
H12 H 0.65839 0.47940 0.87781 1.00000
Au1 Au 0.83241 0.66312 0.91517 1.00000
Au2 Au 0.33688 0.16759 0.58483 1.00000
Au3 Au 0.16759 0.33688 0.08483 1.00000
Au4 Au 0.66312 0.83241 0.41517 1.00000
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