Pr2TmMnS5
Alexandria ALEXAlex-ID: agm005159686 · 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
PrTmS3 Pr2S3 Mn MnS
2023-01-19 13:53:11.079236
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159686).
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 agm005159686
data_agm005159686
_cell_length_a 3.93361
_cell_length_b 8.52260
_cell_length_c 12.02400
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.34272
_cell_volume 392.21880
_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 0.87665 0.75330 0.83915 1.00000
Pr2 Pr 0.11800 0.23599 0.69126 1.00000
Pr3 Pr 0.12335 0.24670 0.33915 1.00000
Pr4 Pr 0.88200 0.76401 0.19126 1.00000
Tm1 Tm 0.81291 0.62582 0.52307 1.00000
Tm2 Tm 0.18709 0.37418 0.02307 1.00000
Mn1 Mn 0.55158 0.10315 0.93008 1.00000
Mn2 Mn 0.44842 0.89685 0.43008 1.00000
S1 S 0.34799 0.69598 0.01492 1.00000
S2 S 0.68942 0.37883 0.86334 1.00000
S3 S 0.49377 0.98755 0.75702 1.00000
S4 S 0.29987 0.59974 0.67846 1.00000
S5 S 0.97700 0.95400 0.52667 1.00000
S6 S 0.65201 0.30402 0.51492 1.00000
S7 S 0.31058 0.62117 0.36334 1.00000
S8 S 0.50623 0.01245 0.25702 1.00000
S9 S 0.70013 0.40026 0.17846 1.00000
S10 S 0.02300 0.04600 0.02667 1.00000
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