Pr2MgSe4
Alexandria ALEXAlex-ID: agm003215212 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_39_spg122
Pr2Se3 MgSe
2021-12-05 15:24:04.976527
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003215212).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003215212
data_agm003215212
_cell_length_a 7.73527
_cell_length_b 7.73527
_cell_length_c 7.73527
_cell_angle_alpha 111.11126
_cell_angle_beta 111.11126
_cell_angle_gamma 106.23870
_cell_volume 355.44676
_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 0.87500 0.75075 0.37575 1.00000
Pr2 Pr 0.50075 0.12500 0.87575 1.00000
Pr3 Pr 0.37500 0.49925 0.62425 1.00000
Pr4 Pr 0.24925 0.62500 0.12425 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.75000 0.25000 0.50000 1.00000
Se1 Se 0.50444 0.37552 0.26683 1.00000
Se2 Se 0.76239 0.49556 0.87108 1.00000
Se3 Se 0.10869 0.23761 0.73317 1.00000
Se4 Se 0.62448 0.89131 0.12892 1.00000
Se5 Se 0.24556 0.01239 0.37108 1.00000
Se6 Se 0.98761 0.35869 0.23317 1.00000
Se7 Se 0.64131 0.87448 0.62892 1.00000
Se8 Se 0.12552 0.75444 0.76683 1.00000
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