ErCo(H2Pd)4
Alexandria ALEXAlex-ID: agm006802462 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_371_spg8
Er(HPd)4 Co2H ErCoH6 HPd
2024-03-16 03:12:25.603087
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006802462).
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 agm006802462
data_agm006802462
_cell_length_a 5.54412
_cell_length_b 5.38834
_cell_length_c 5.27604
_cell_angle_alpha 61.44773
_cell_angle_beta 68.21263
_cell_angle_gamma 69.48660
_cell_volume 125.63005
_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 0.56357 0.61879 0.59295 1.00000
Co1 Co 0.87696 0.02977 0.99386 1.00000
H1 H 0.92103 0.25467 0.64193 1.00000
H2 H 0.15026 0.79581 0.90804 1.00000
H3 H 0.91841 0.82165 0.31848 1.00000
H4 H 0.73433 0.80862 0.01140 1.00000
H5 H 0.40786 0.63805 0.24443 1.00000
H6 H 0.73331 0.30240 0.09038 1.00000
H7 H 0.26812 0.32894 0.69485 1.00000
H8 H 0.25264 0.03238 0.32230 1.00000
Pd1 Pd 0.37602 0.29563 0.32059 1.00000
Pd2 Pd 0.01821 0.52455 0.92555 1.00000
Pd3 Pd 0.39303 0.98560 0.96118 1.00000
Pd4 Pd 0.88627 0.06312 0.47404 1.00000
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