ScCd(H3Pd)2
Alexandria ALEXAlex-ID: agm007996729 · 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_1910_spg15
Cd(HPd)2 ScH3 H4Pd CdPd
2025-04-28 18:15:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007996729).
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 agm007996729
data_agm007996729
_cell_length_a 4.82041
_cell_length_b 5.76318
_cell_length_c 7.71757
_cell_angle_alpha 115.96379
_cell_angle_beta 93.36420
_cell_angle_gamma 88.01114
_cell_volume 192.41999
_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
Sc1 Sc 0.72775 0.66508 0.44096 1.00000
Sc2 Sc 0.30278 0.26385 0.57131 1.00000
Cd1 Cd 0.73793 0.18911 0.92273 1.00000
Cd2 Cd 0.26218 0.78183 0.07459 1.00000
H1 H 0.79736 0.75368 0.10215 1.00000
H2 H 0.61386 0.99134 0.42012 1.00000
H3 H 0.23239 0.22752 0.90316 1.00000
H4 H 0.47692 0.96366 0.59761 1.00000
H5 H 0.00582 0.61342 0.67747 1.00000
H6 H 0.47638 0.32353 0.35302 1.00000
H7 H 0.91330 0.34806 0.20708 1.00000
H8 H 0.49494 0.62704 0.65168 1.00000
H9 H 0.67435 0.33258 0.73886 1.00000
H10 H 0.90803 0.33560 0.47790 1.00000
H11 H 0.34299 0.65067 0.27750 1.00000
H12 H 0.02108 0.97332 0.57368 1.00000
Pd1 Pd 0.22043 0.88468 0.73054 1.00000
Pd2 Pd 0.26663 0.32398 0.15816 1.00000
Pd3 Pd 0.78920 0.08922 0.27087 1.00000
Pd4 Pd 0.73567 0.66184 0.85060 1.00000
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