SmMn(H4Pd)2
Alexandria ALEXAlex-ID: agm007278902 · 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
ABC2D8_301_spg2
SmH4Pd3 H4Pd MnHPd3 SmMnH6
2025-04-28 18:32:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007278902).
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 agm007278902
data_agm007278902
_cell_length_a 4.51907
_cell_length_b 3.92076
_cell_length_c 6.72510
_cell_angle_alpha 96.88777
_cell_angle_beta 84.81825
_cell_angle_gamma 112.14427
_cell_volume 109.43898
_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
Sm1 Sm 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
H1 H 0.76124 0.54340 0.04958 1.00000
H2 H 0.76677 0.05460 0.21507 1.00000
H3 H 0.26276 0.04437 0.18325 1.00000
H4 H 0.23876 0.45660 0.95042 1.00000
H5 H 0.23323 0.94540 0.78493 1.00000
H6 H 0.73724 0.95563 0.81675 1.00000
H7 H 0.67962 0.36436 0.55355 1.00000
H8 H 0.32038 0.63564 0.44645 1.00000
Pd1 Pd 0.59256 0.35069 0.80802 1.00000
Pd2 Pd 0.40744 0.64931 0.19198 1.00000
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