BaNaPrS3
Alexandria ALEXAlex-ID: agm005035337 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_406_spg11
NaPrS2 BaS
2022-07-06 06:09:32.848624
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035337).
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 agm005035337
data_agm005035337
_cell_length_a 4.30450
_cell_length_b 8.85819
_cell_length_c 9.23880
_cell_angle_alpha 104.40978
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 341.19356
_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
Ba1 Ba 0.25000 0.20118 0.23313 1.00000
Ba2 Ba 0.75000 0.79882 0.76687 1.00000
Na1 Na 0.25000 0.08943 0.58369 1.00000
Na2 Na 0.75000 0.91057 0.41631 1.00000
Pr1 Pr 0.25000 0.66915 0.16373 1.00000
Pr2 Pr 0.75000 0.33085 0.83627 1.00000
S1 S 0.75000 0.88024 0.12610 1.00000
S2 S 0.25000 0.11976 0.87390 1.00000
S3 S 0.25000 0.76958 0.48769 1.00000
S4 S 0.75000 0.23042 0.51231 1.00000
S5 S 0.75000 0.44612 0.15750 1.00000
S6 S 0.25000 0.55388 0.84250 1.00000
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