Tb3(NpS4)2
Alexandria ALEXAlex-ID: agm005641444 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_146_spg65
NpS2 Np3S5 Tb2S3
2023-06-16 11:28:28.755242
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641444).
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 agm005641444
data_agm005641444
_cell_length_a 4.62446
_cell_length_b 9.57605
_cell_length_c 8.23208
_cell_angle_alpha 125.60497
_cell_angle_beta 89.99993
_cell_angle_gamma 90.00000
_cell_volume 296.39749
_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 0.50000 0.00000 0.00000 1.00000
Tb2 Tb 1.00000 0.28323 0.99978 1.00000
Tb3 Tb 0.00000 0.71677 0.00022 1.00000
Np1 Np 0.50000 0.26175 0.52345 1.00000
Np2 Np 0.50000 0.73825 0.47655 1.00000
S1 S 0.00000 0.62873 0.25742 1.00000
S2 S 1.00000 0.37127 0.74258 1.00000
S3 S 1.00000 0.12134 0.24283 1.00000
S4 S 0.00000 0.87866 0.75717 1.00000
S5 S 0.50000 0.63396 0.75074 1.00000
S6 S 0.50000 0.11676 0.75069 1.00000
S7 S 0.50000 0.88324 0.24931 1.00000
S8 S 0.50000 0.36603 0.24926 1.00000
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