Tb2PaNiS5
Alexandria ALEXAlex-ID: agm005158700 · 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_248_spg36
Pa6Ni3S14 Tb2S3 PaNi5 Pa2S3
2023-01-19 13:53:16.123155
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158700).
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 agm005158700
data_agm005158700
_cell_length_a 3.74638
_cell_length_b 8.44013
_cell_length_c 11.76942
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.82293
_cell_volume 362.86780
_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
Tb1 Tb 0.89542 0.79085 0.85091 1.00000
Tb2 Tb 0.11497 0.22993 0.69450 1.00000
Tb3 Tb 0.10458 0.20915 0.35091 1.00000
Tb4 Tb 0.88503 0.77007 0.19450 1.00000
Pa1 Pa 0.82398 0.64796 0.52488 1.00000
Pa2 Pa 0.17602 0.35204 0.02488 1.00000
Ni1 Ni 0.55545 0.11089 0.91975 1.00000
Ni2 Ni 0.44455 0.88911 0.41975 1.00000
S1 S 0.34283 0.68565 0.01980 1.00000
S2 S 0.68271 0.36543 0.85590 1.00000
S3 S 0.49609 0.99218 0.74866 1.00000
S4 S 0.30520 0.61040 0.69527 1.00000
S5 S 0.98409 0.96818 0.51430 1.00000
S6 S 0.65717 0.31435 0.51980 1.00000
S7 S 0.31729 0.63457 0.35590 1.00000
S8 S 0.50391 0.00782 0.24866 1.00000
S9 S 0.69480 0.38960 0.19527 1.00000
S10 S 0.01591 0.03182 0.01430 1.00000
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