U2PaNiS5
Alexandria ALEXAlex-ID: agm005158672 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Pa2S3 PaNi5 U2S3 Pa6Ni3S14
2023-01-19 13:52:59.571421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158672).
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 agm005158672
data_agm005158672
_cell_length_a 3.69876
_cell_length_b 8.28759
_cell_length_c 11.76326
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.89416
_cell_volume 351.49647
_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
U1 U 0.88854 0.77708 0.85031 1.00000
U2 U 0.11707 0.23415 0.69586 1.00000
U3 U 0.11146 0.22292 0.35031 1.00000
U4 U 0.88293 0.76585 0.19586 1.00000
Pa1 Pa 0.82206 0.64411 0.52729 1.00000
Pa2 Pa 0.17794 0.35589 0.02729 1.00000
Ni1 Ni 0.55162 0.10323 0.91539 1.00000
Ni2 Ni 0.44838 0.89677 0.41539 1.00000
S1 S 0.34523 0.69046 0.02189 1.00000
S2 S 0.68224 0.36449 0.85656 1.00000
S3 S 0.49282 0.98564 0.74723 1.00000
S4 S 0.30260 0.60520 0.69729 1.00000
S5 S 0.98777 0.97554 0.51214 1.00000
S6 S 0.65477 0.30954 0.52189 1.00000
S7 S 0.31776 0.63551 0.35656 1.00000
S8 S 0.50718 0.01436 0.24723 1.00000
S9 S 0.69740 0.39480 0.19729 1.00000
S10 S 0.01223 0.02446 0.01214 1.00000
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