Li2PH6Pd
Alexandria ALEXAlex-ID: agm078996492 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_3279_spg8
PH4 LiH2Pd Li2P2Pd LiH
2025-05-28 02:55:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078996492).
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 agm078996492
data_agm078996492
_cell_length_a 3.27337
_cell_length_b 5.99211
_cell_length_c 11.18408
_cell_angle_alpha 106.56786
_cell_angle_beta 81.62604
_cell_angle_gamma 90.11307
_cell_volume 207.83870
_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
Li1 Li 0.50406 0.64785 0.69171 1.00000
Li2 Li 0.64163 0.70408 0.41577 1.00000
Li3 Li 0.87962 0.12303 0.94156 1.00000
Li4 Li 0.26194 0.35153 0.17886 1.00000
P1 P 0.82262 0.59064 0.05453 1.00000
P2 P 0.60552 0.17350 0.48455 1.00000
H1 H 0.32355 0.04312 0.05336 1.00000
H2 H 0.42789 0.52668 0.84066 1.00000
H3 H 0.66170 0.98169 0.36935 1.00000
H4 H 0.04610 0.70840 0.60742 1.00000
H5 H 0.97067 0.12778 0.75351 1.00000
H6 H 0.75835 0.73379 0.18423 1.00000
H7 H 0.56396 0.02613 0.56659 1.00000
H8 H 0.75582 0.11851 0.18905 1.00000
H9 H 0.96942 0.25954 0.78073 1.00000
H10 H 0.17418 0.54173 0.34987 1.00000
H11 H 0.43103 0.91827 0.84248 1.00000
H12 H 0.72509 0.21289 0.25313 1.00000
Pd1 Pd 0.10296 0.43769 0.49152 1.00000
Pd2 Pd 0.37392 0.77315 0.95114 1.00000
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