Cr2FeO4
Alexandria ALEXAlex-ID: agm003236325 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_57_spg62
Cr2FeO4
2021-12-22 08:36:09.368738
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003236325).
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 agm003236325
data_agm003236325
_cell_length_a 3.03293
_cell_length_b 9.30300
_cell_length_c 10.81548
_cell_angle_alpha 90.00008
_cell_angle_beta 89.99993
_cell_angle_gamma 90.00010
_cell_volume 305.16214
_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
Cr1 Cr 0.75000 0.95131 0.38249 1.00000
Cr2 Cr 0.25000 0.54869 0.88249 1.00000
Cr3 Cr 0.75000 0.90629 0.90461 1.00000
Cr4 Cr 0.25000 0.59371 0.40461 1.00000
Cr5 Cr 0.75000 0.45131 0.11751 1.00000
Cr6 Cr 0.25000 0.04869 0.61751 1.00000
Cr7 Cr 0.75000 0.40629 0.59539 1.00000
Cr8 Cr 0.25000 0.09371 0.09539 1.00000
Fe1 Fe 0.75001 0.24838 0.82943 1.00000
Fe2 Fe 0.24998 0.25162 0.32944 1.00000
Fe3 Fe 0.75002 0.74838 0.67056 1.00000
Fe4 Fe 0.25001 0.75162 0.17057 1.00000
O1 O 0.75000 0.18944 0.65515 1.00000
O2 O 0.75000 0.68944 0.84484 1.00000
O3 O 0.25000 0.81056 0.34485 1.00000
O4 O 0.24999 0.31056 0.15516 1.00000
O5 O 0.75000 0.11115 0.96925 1.00000
O6 O 0.75000 0.61116 0.53075 1.00000
O7 O 0.25000 0.88885 0.03075 1.00000
O8 O 0.25000 0.38885 0.46925 1.00000
O9 O 0.75001 0.05989 0.21722 1.00000
O10 O 0.74999 0.55989 0.28279 1.00000
O11 O 0.24999 0.94011 0.78278 1.00000
O12 O 0.25000 0.44011 0.71721 1.00000
O13 O 0.75000 0.41807 0.93366 1.00000
O14 O 0.75000 0.91806 0.56635 1.00000
O15 O 0.25000 0.58193 0.06634 1.00000
O16 O 0.25000 0.08194 0.43366 1.00000
