CaV2(PO4)3
Alexandria ALEXAlex-ID: agm010940786 · Space group: R-3c (#167)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_0_spg15
CaV(PO4)2 VPO4
2024-12-19 13:53:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010940786).
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 agm010940786
data_agm010940786
_cell_length_a 8.82702
_cell_length_b 8.82702
_cell_length_c 8.82702
_cell_angle_alpha 58.67651
_cell_angle_beta 58.67651
_cell_angle_gamma 58.67651
_cell_volume 471.61676
_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 0.00038 0.00038 0.00038 1.00000
Ca2 Ca 0.50038 0.50038 0.50038 1.00000
V1 V 0.14603 0.14603 0.14603 1.00000
V2 V 0.64603 0.64603 0.64603 1.00000
V3 V 0.35470 0.35470 0.35470 1.00000
V4 V 0.85470 0.85470 0.85470 1.00000
P1 P 0.46153 0.03922 0.75036 1.00000
P2 P 0.75036 0.46153 0.03922 1.00000
P3 P 0.03922 0.75036 0.46153 1.00000
P4 P 0.96153 0.25036 0.53922 1.00000
P5 P 0.25036 0.53922 0.96153 1.00000
P6 P 0.53922 0.96153 0.25036 1.00000
O1 O 0.50794 0.12451 0.29489 1.00000
O2 O 0.12451 0.29489 0.50794 1.00000
O3 O 0.27334 0.06068 0.91953 1.00000
O4 O 0.29489 0.50794 0.12451 1.00000
O5 O 0.62450 0.00794 0.79489 1.00000
O6 O 0.43969 0.22758 0.58144 1.00000
O7 O 0.91953 0.27334 0.06068 1.00000
O8 O 0.58144 0.43969 0.22758 1.00000
O9 O 0.99281 0.20558 0.37640 1.00000
O10 O 0.22758 0.58144 0.43969 1.00000
O11 O 0.93969 0.08144 0.72758 1.00000
O12 O 0.20558 0.37640 0.99281 1.00000
O13 O 0.79489 0.62450 0.00794 1.00000
O14 O 0.06068 0.91953 0.27334 1.00000
O15 O 0.77334 0.41953 0.56068 1.00000
O16 O 0.00794 0.79489 0.62450 1.00000
O17 O 0.41953 0.56068 0.77334 1.00000
O18 O 0.08144 0.72758 0.93969 1.00000
O19 O 0.56068 0.77334 0.41953 1.00000
O20 O 0.37640 0.99281 0.20558 1.00000
O21 O 0.70558 0.49281 0.87640 1.00000
O22 O 0.72758 0.93969 0.08144 1.00000
O23 O 0.87640 0.70558 0.49281 1.00000
O24 O 0.49281 0.87640 0.70558 1.00000
