VFeNi(P2O7)2
Alexandria ALEXAlex-ID: agm011023973 · 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
ABCD4E14_1_spg1
Fe3(P2O7)2 V(PO3)3 Ni2P2O7 VP2O7 VPO4
2024-04-09 12:12:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011023973).
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 agm011023973
data_agm011023973
_cell_length_a 4.91710
_cell_length_b 6.96521
_cell_length_c 8.36302
_cell_angle_alpha 90.26738
_cell_angle_beta 90.86854
_cell_angle_gamma 108.43371
_cell_volume 271.68101
_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
V1 V 0.20567 0.71729 0.51276 1.00000
Fe1 Fe 0.77124 0.25031 0.98834 1.00000
Ni1 Ni 0.16627 0.67566 0.13801 1.00000
P1 P 0.38465 0.51138 0.82057 1.00000
P2 P 0.22564 0.08027 0.21563 1.00000
P3 P 0.78548 0.90217 0.72207 1.00000
P4 P 0.60322 0.47317 0.32205 1.00000
O1 O 0.05493 0.84884 0.68350 1.00000
O2 O 0.12073 0.87720 0.30615 1.00000
O3 O 0.15703 0.49890 0.95332 1.00000
O4 O 0.25629 0.49887 0.65429 1.00000
O5 O 0.38620 0.59443 0.31683 1.00000
O6 O 0.59556 0.89641 0.57471 1.00000
O7 O 0.60787 0.73539 0.85184 1.00000
O8 O 0.42287 0.23844 0.34416 1.00000
O9 O 0.41331 0.04332 0.07983 1.00000
O10 O 0.54046 0.35846 0.84758 1.00000
O11 O 0.75470 0.48732 0.15853 1.00000
O12 O 0.80874 0.52771 0.46207 1.00000
O13 O 0.86352 0.09774 0.81920 1.00000
O14 O 0.98681 0.15880 0.16197 1.00000
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