Pr2YMnS5
Alexandria ALEXAlex-ID: agm005152452 · 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_217_spg36
Pr(YS2)3 Pr2S3 Mn MnS
2023-01-19 13:52:56.555470
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152452).
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 agm005152452
data_agm005152452
_cell_length_a 3.95078
_cell_length_b 8.56060
_cell_length_c 12.06464
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.34145
_cell_volume 397.02692
_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 0.87700 0.75401 0.84197 1.00000
Pr2 Pr 0.11825 0.23651 0.69137 1.00000
Pr3 Pr 0.12300 0.24599 0.34197 1.00000
Pr4 Pr 0.88175 0.76349 0.19137 1.00000
Y1 Y 0.81511 0.63023 0.52460 1.00000
Y2 Y 0.18489 0.36977 0.02460 1.00000
Mn1 Mn 0.55025 0.10050 0.92782 1.00000
Mn2 Mn 0.44975 0.89950 0.42782 1.00000
S1 S 0.34730 0.69460 0.01619 1.00000
S2 S 0.68748 0.37496 0.86190 1.00000
S3 S 0.49331 0.98663 0.75497 1.00000
S4 S 0.30023 0.60046 0.68332 1.00000
S5 S 0.98142 0.96284 0.52182 1.00000
S6 S 0.65270 0.30540 0.51619 1.00000
S7 S 0.31252 0.62504 0.36190 1.00000
S8 S 0.50669 0.01337 0.25497 1.00000
S9 S 0.69977 0.39954 0.18332 1.00000
S10 S 0.01858 0.03716 0.02182 1.00000
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