Pa4H8F
Alexandria ALEXAlex-ID: agm097611642 · 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
AB4C8_1169_spg1
PaH3 Pa PaF4
2025-06-16 01:41:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097611642).
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 agm097611642
data_agm097611642
_cell_length_a 3.57120
_cell_length_b 6.69738
_cell_length_c 6.93576
_cell_angle_alpha 113.05618
_cell_angle_beta 87.80879
_cell_angle_gamma 87.13169
_cell_volume 152.14332
_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
Pa1 Pa 0.72259 0.03562 0.97825 1.00000
Pa2 Pa 0.73899 0.52893 0.46503 1.00000
Pa3 Pa 0.27003 0.48288 0.94126 1.00000
Pa4 Pa 0.19113 0.02380 0.49552 1.00000
H1 H 0.70177 0.15649 0.35266 1.00000
H2 H 0.75674 0.64450 0.83083 1.00000
H3 H 0.23843 0.63408 0.32990 1.00000
H4 H 0.22262 0.12929 0.84339 1.00000
H5 H 0.72542 0.79324 0.32466 1.00000
H6 H 0.23999 0.39287 0.58952 1.00000
H7 H 0.76185 0.39610 0.10331 1.00000
H8 H 0.70252 0.90573 0.63449 1.00000
F1 F 0.22792 0.87647 0.11120 1.00000
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