KPr3V3FeO12
Alexandria ALEXAlex-ID: agm010506741 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D3E12_21_spg1
K3PrV2O8 Pr2VFeO6 PrVO3 PrVO4 FeO
2024-05-04 17:44:39.039832
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010506741).
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 agm010506741
data_agm010506741
_cell_length_a 5.55924
_cell_length_b 5.67412
_cell_length_c 7.80493
_cell_angle_alpha 90.18963
_cell_angle_beta 90.23326
_cell_angle_gamma 90.01170
_cell_volume 246.19400
_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
K1 K 0.50374 0.52175 0.24753 1.00000
Pr1 Pr 0.98386 0.04465 0.24770 1.00000
Pr2 Pr 0.48957 0.45381 0.74994 1.00000
Pr3 Pr 0.00669 0.96105 0.75166 1.00000
V1 V 0.50538 0.99814 0.49446 1.00000
V2 V 0.00158 0.50367 0.49801 1.00000
V3 V 0.50282 0.99528 0.99932 1.00000
Fe1 Fe 0.99691 0.50221 0.00253 1.00000
O1 O 0.42118 0.99311 0.26006 1.00000
O2 O 0.04193 0.47556 0.26996 1.00000
O3 O 0.57071 0.00934 0.74206 1.00000
O4 O 0.91811 0.52283 0.73501 1.00000
O5 O 0.22248 0.21375 0.95496 1.00000
O6 O 0.27954 0.72187 0.55066 1.00000
O7 O 0.79846 0.80271 0.46709 1.00000
O8 O 0.70791 0.25335 0.02117 1.00000
O9 O 0.80055 0.80502 0.03203 1.00000
O10 O 0.72387 0.26498 0.47840 1.00000
O11 O 0.22140 0.21984 0.54753 1.00000
O12 O 0.30330 0.73708 0.94994 1.00000
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