V2In(H4Pd)3
Alexandria ALEXAlex-ID: agm006643085 · 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
AB2C3D12_743_spg1
InHPd3 VH2 H2
2025-05-27 14:28:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006643085).
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 agm006643085
data_agm006643085
_cell_length_a 5.15072
_cell_length_b 5.67234
_cell_length_c 6.01422
_cell_angle_alpha 112.53196
_cell_angle_beta 101.14718
_cell_angle_gamma 96.86771
_cell_volume 155.56171
_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
V1 V 0.37533 0.41771 0.75220 1.00000
V2 V 0.62807 0.66265 0.17567 1.00000
In1 In 0.03304 0.05340 0.17326 1.00000
H1 H 0.52049 0.82965 0.46156 1.00000
H2 H 0.24005 0.10398 0.74746 1.00000
H3 H 0.03460 0.37798 0.76681 1.00000
H4 H 0.70622 0.64307 0.89123 1.00000
H5 H 0.17320 0.48957 0.48954 1.00000
H6 H 0.65279 0.35565 0.95154 1.00000
H7 H 0.59084 0.23228 0.59363 1.00000
H8 H 0.86328 0.77625 0.50604 1.00000
H9 H 0.95948 0.62324 0.16432 1.00000
H10 H 0.29166 0.47553 0.03453 1.00000
H11 H 0.55409 0.39686 0.29635 1.00000
H12 H 0.37667 0.76257 0.98929 1.00000
Pd1 Pd 0.19163 0.80323 0.47316 1.00000
Pd2 Pd 0.82594 0.41806 0.52731 1.00000
Pd3 Pd 0.48260 0.07832 0.00612 1.00000
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