Pr2CrSe4
Alexandria ALEXAlex-ID: agm005485897 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_414_spg12
Cr3Se4 Pr2Se3 Cr
2023-03-17 23:01:46.739004
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005485897).
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 agm005485897
data_agm005485897
_cell_length_a 7.38348
_cell_length_b 7.38348
_cell_length_c 7.51744
_cell_angle_alpha 61.46701
_cell_angle_beta 61.46701
_cell_angle_gamma 32.94224
_cell_volume 193.24263
_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 0.71463 0.71463 0.29196 1.00000
Pr2 Pr 0.28537 0.28537 0.70804 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.62930 0.62930 0.99782 1.00000
Se2 Se 0.37070 0.37070 0.00218 1.00000
Se3 Se 0.89473 0.89473 0.39639 1.00000
Se4 Se 0.10527 0.10527 0.60361 1.00000
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