CaVFe(P2O7)2
Alexandria ALEXAlex-ID: agm005288350 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E14_12_spg1
CaV2(P2O7)2 Fe3(P2O7)2 Ca2P2O7 VP2O7
2023-05-08 19:39:08.497819
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288350).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005288350
data_agm005288350
_cell_length_a 4.96099
_cell_length_b 7.08147
_cell_length_c 8.70308
_cell_angle_alpha 84.81004
_cell_angle_beta 86.07378
_cell_angle_gamma 74.83789
_cell_volume 293.57607
_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
Ca1 Ca 0.34148 0.00657 0.12838 1.00000
V1 V 0.20210 0.28575 0.51861 1.00000
Fe1 Fe 0.81393 0.66270 0.97271 1.00000
P1 P 0.35728 0.50058 0.19941 1.00000
P2 P 0.27014 0.88143 0.75886 1.00000
P3 P 0.77705 0.12996 0.30366 1.00000
P4 P 0.59736 0.49371 0.68907 1.00000
O1 O 0.05556 0.17391 0.33670 1.00000
O2 O 0.16945 0.06636 0.64665 1.00000
O3 O 0.13973 0.48215 0.09263 1.00000
O4 O 0.26158 0.49369 0.37232 1.00000
O5 O 0.35752 0.39484 0.67505 1.00000
O6 O 0.58126 0.11999 0.44425 1.00000
O7 O 0.60536 0.30038 0.18093 1.00000
O8 O 0.46723 0.72705 0.64625 1.00000
O9 O 0.44723 0.92166 0.88320 1.00000
O10 O 0.49467 0.66971 0.15691 1.00000
O11 O 0.69884 0.46384 0.85085 1.00000
O12 O 0.82375 0.43612 0.55972 1.00000
O13 O 0.84481 0.95707 0.20179 1.00000
O14 O 0.02705 0.80488 0.82361 1.00000
Get direct link