UMn(H3Pd)2
Alexandria ALEXAlex-ID: agm007999538 · 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
ABC2D6_3339_spg1
H4Pd UMnPd6 UMnH5
2025-05-27 19:47:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007999538).
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 agm007999538
data_agm007999538
_cell_length_a 4.15741
_cell_length_b 6.07434
_cell_length_c 7.39723
_cell_angle_alpha 106.01046
_cell_angle_beta 88.84551
_cell_angle_gamma 92.25269
_cell_volume 179.41308
_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
U1 U 0.71948 0.26269 0.61119 1.00000
U2 U 0.29118 0.73984 0.39657 1.00000
Mn1 Mn 0.76283 0.90242 0.11005 1.00000
Mn2 Mn 0.27481 0.09376 0.89284 1.00000
H1 H 0.77299 0.11217 0.90654 1.00000
H2 H 0.39425 0.99972 0.65667 1.00000
H3 H 0.25064 0.87672 0.09598 1.00000
H4 H 0.59968 0.01657 0.33840 1.00000
H5 H 0.94295 0.39056 0.30563 1.00000
H6 H 0.44311 0.60407 0.67958 1.00000
H7 H 0.97650 0.57074 0.56520 1.00000
H8 H 0.48001 0.42411 0.42999 1.00000
H9 H 0.78436 0.68040 0.23467 1.00000
H10 H 0.82006 0.88803 0.51506 1.00000
H11 H 0.22278 0.32040 0.77277 1.00000
H12 H 0.18918 0.11973 0.48584 1.00000
Pd1 Pd 0.25097 0.20048 0.26123 1.00000
Pd2 Pd 0.27314 0.60603 0.91927 1.00000
Pd3 Pd 0.78524 0.79746 0.74252 1.00000
Pd4 Pd 0.76583 0.39410 0.08000 1.00000
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