Ce4Pr4Se4O7
Alexandria ALEXAlex-ID: agm018012014 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B4C4D7_0_spg8
Ce2SeO2 CeO CePr4Se5 Pr2SeO2
2025-04-01 13:18:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018012014).
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 agm018012014
data_agm018012014
_cell_length_a 8.05329
_cell_length_b 8.05329
_cell_length_c 9.93500
_cell_angle_alpha 52.56331
_cell_angle_beta 127.43669
_cell_angle_gamma 120.01884
_cell_volume 397.40710
_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
Ce1 Ce 0.69181 0.80798 0.21684 1.00000
Ce2 Ce 0.19202 0.30819 0.21684 1.00000
Ce3 Ce 0.69873 0.30127 0.23146 1.00000
Ce4 Ce 0.19126 0.80874 0.21594 1.00000
Pr1 Pr 0.81532 0.18468 0.79720 1.00000
Pr2 Pr 0.30846 0.69154 0.79518 1.00000
Pr3 Pr 0.30842 0.17452 0.79440 1.00000
Pr4 Pr 0.82548 0.69158 0.79440 1.00000
Se1 Se 0.50263 0.99013 0.51139 1.00000
Se2 Se 0.00987 0.49737 0.51139 1.00000
Se3 Se 0.50253 0.49747 0.50769 1.00000
Se4 Se 0.00208 0.99792 0.50235 1.00000
O1 O 0.98749 0.01251 0.14076 1.00000
O2 O 0.48973 0.51027 0.13455 1.00000
O3 O 0.97227 0.51109 0.13413 1.00000
O4 O 0.48891 0.02773 0.13413 1.00000
O5 O 0.53155 0.97284 0.89086 1.00000
O6 O 0.02716 0.46845 0.89086 1.00000
O7 O 0.02685 0.97315 0.88927 1.00000
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