Pa2NiS4
Alexandria ALEXAlex-ID: agm040708973 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_39_spg122
Pa6Ni3S14 PaNi5 Pa2S3
2025-01-29 14:37:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040708973).
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 agm040708973
data_agm040708973
_cell_length_a 7.62183
_cell_length_b 7.62183
_cell_length_c 7.15972
_cell_angle_alpha 71.70613
_cell_angle_beta 108.29387
_cell_angle_gamma 65.78594
_cell_volume 309.55064
_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 0.05024 0.14329 0.42388 1.00000
Pa2 Pa 0.37642 0.31701 0.07656 1.00000
Pa3 Pa 0.68299 0.62358 0.57656 1.00000
Pa4 Pa 0.85671 0.94976 0.92388 1.00000
Ni1 Ni 0.77566 0.97459 0.50006 1.00000
Ni2 Ni 0.02541 0.22434 0.00006 1.00000
S1 S 0.14269 0.77458 0.77350 1.00000
S2 S 0.98877 0.50511 0.08956 1.00000
S3 S 0.70198 0.88073 0.22684 1.00000
S4 S 0.65528 0.35056 0.91050 1.00000
S5 S 0.64944 0.34472 0.41050 1.00000
S6 S 0.11927 0.29802 0.72684 1.00000
S7 S 0.22542 0.85731 0.27350 1.00000
S8 S 0.49489 0.01123 0.58956 1.00000
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