Pr2NdMnSe5
Alexandria ALEXAlex-ID: agm005157291 · 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_248_spg36
PrNdSe3 Pr2Se3 Mn MnSe
2023-01-16 08:46:34.527587
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157291).
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 agm005157291
data_agm005157291
_cell_length_a 4.12069
_cell_length_b 9.09597
_cell_length_c 12.67407
_cell_angle_alpha 89.99963
_cell_angle_beta 90.00005
_cell_angle_gamma 103.09404
_cell_volume 462.69335
_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 0.88046 0.76095 0.84691 1.00000
Pr2 Pr 0.11943 0.23897 0.69242 1.00000
Pr3 Pr 0.11953 0.23903 0.34690 1.00000
Pr4 Pr 0.88058 0.76105 0.19242 1.00000
Nd1 Nd 0.82071 0.64145 0.52734 1.00000
Nd2 Nd 0.17928 0.35855 0.02734 1.00000
Mn1 Mn 0.55045 0.10058 0.92271 1.00000
Mn2 Mn 0.44954 0.89941 0.42274 1.00000
Se1 Se 0.34502 0.68982 0.01836 1.00000
Se2 Se 0.68528 0.37056 0.85555 1.00000
Se3 Se 0.49282 0.98574 0.74871 1.00000
Se4 Se 0.30104 0.60215 0.69464 1.00000
Se5 Se 0.98844 0.97718 0.51735 1.00000
Se6 Se 0.65500 0.31022 0.51835 1.00000
Se7 Se 0.31469 0.62937 0.35552 1.00000
Se8 Se 0.50718 0.01426 0.24872 1.00000
Se9 Se 0.69895 0.39783 0.19464 1.00000
Se10 Se 0.01159 0.02287 0.01733 1.00000
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