NbPS3
Alexandria ALEXAlex-ID: agm005776903 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8680_spg62
P4S3 Nb27S50 Nb(PS4)2
2023-07-05 12:58:10.278694
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776903).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005776903
data_agm005776903
_cell_length_a 3.34736
_cell_length_b 11.30865
_cell_length_c 12.78075
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 483.80388
_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
Nb1 Nb 0.75000 0.40122 0.52805 1.00000
Nb2 Nb 0.25000 0.90122 0.97195 1.00000
Nb3 Nb 0.25000 0.59878 0.47195 1.00000
Nb4 Nb 0.75000 0.09878 0.02805 1.00000
P1 P 0.25000 0.14626 0.61636 1.00000
P2 P 0.75000 0.64626 0.88364 1.00000
P3 P 0.75000 0.85374 0.38364 1.00000
P4 P 0.25000 0.35374 0.11636 1.00000
S1 S 0.25000 0.40330 0.38607 1.00000
S2 S 0.75000 0.90330 0.11393 1.00000
S3 S 0.75000 0.59670 0.61393 1.00000
S4 S 0.25000 0.09670 0.88607 1.00000
S5 S 0.75000 0.16242 0.50025 1.00000
S6 S 0.25000 0.66242 0.99975 1.00000
S7 S 0.25000 0.83758 0.49975 1.00000
S8 S 0.75000 0.33758 0.00025 1.00000
S9 S 0.25000 0.32602 0.66660 1.00000
S10 S 0.75000 0.82602 0.83340 1.00000
S11 S 0.75000 0.67398 0.33340 1.00000
S12 S 0.25000 0.17398 0.16660 1.00000
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