PrS7
Alexandria ALEXAlex-ID: agm014687683 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7_251_spg1
PrS2 PrS18
2024-12-20 17:18:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014687683).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm014687683
data_agm014687683
_cell_length_a 4.49251
_cell_length_b 4.44155
_cell_length_c 21.39440
_cell_angle_alpha 92.37888
_cell_angle_beta 91.35462
_cell_angle_gamma 74.57074
_cell_volume 411.12206
_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
Pr1 Pr 0.14311 0.62946 0.24670 1.00000
Pr2 Pr 0.94460 0.39254 0.75093 1.00000
S1 S 0.92823 0.96773 0.00473 1.00000
S2 S 0.95739 0.03034 0.50348 1.00000
S3 S 0.15265 0.09960 0.08327 1.00000
S4 S 0.85307 0.45354 0.88715 1.00000
S5 S 0.77211 0.85910 0.57860 1.00000
S6 S 0.12200 0.52778 0.38072 1.00000
S7 S 0.90106 0.50902 0.12082 1.00000
S8 S 0.13503 0.07603 0.92508 1.00000
S9 S 0.11650 0.51709 0.61804 1.00000
S10 S 0.79052 0.88530 0.42078 1.00000
S11 S 0.55152 0.03492 0.20812 1.00000
S12 S 0.56127 0.02204 0.79035 1.00000
S13 S 0.32273 0.75666 0.69365 1.00000
S14 S 0.74826 0.23885 0.28759 1.00000
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