CaVSn(PO4)3
Alexandria ALEXAlex-ID: agm010944022 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_6_spg148
Ca2VP3O11 CaV2P2O9 CaSn4(PO4)6 CaV2(P2O7)2
2025-01-15 06:57:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010944022).
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 agm010944022
data_agm010944022
_cell_length_a 8.96722
_cell_length_b 8.96722
_cell_length_c 8.96722
_cell_angle_alpha 58.30042
_cell_angle_beta 58.30042
_cell_angle_gamma 58.30042
_cell_volume 490.02328
_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 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.50000 0.50000 1.00000
V1 V 0.14555 0.14555 0.14555 1.00000
V2 V 0.85445 0.85445 0.85445 1.00000
Sn1 Sn 0.64749 0.64749 0.64749 1.00000
Sn2 Sn 0.35251 0.35251 0.35251 1.00000
P1 P 0.45697 0.04253 0.75308 1.00000
P2 P 0.95747 0.24692 0.54303 1.00000
P3 P 0.24692 0.54303 0.95747 1.00000
P4 P 0.04253 0.75308 0.45697 1.00000
P5 P 0.54303 0.95747 0.24692 1.00000
P6 P 0.75308 0.45697 0.04253 1.00000
O1 O 0.29273 0.52079 0.11423 1.00000
O2 O 0.88577 0.70727 0.47921 1.00000
O3 O 0.61822 0.00502 0.79652 1.00000
O4 O 0.26753 0.07073 0.91336 1.00000
O5 O 0.79652 0.61822 0.00502 1.00000
O6 O 0.44382 0.22854 0.57893 1.00000
O7 O 0.70727 0.47921 0.88577 1.00000
O8 O 0.55618 0.77146 0.42107 1.00000
O9 O 0.77146 0.42107 0.55618 1.00000
O10 O 0.42107 0.55618 0.77146 1.00000
O11 O 0.08664 0.73247 0.92927 1.00000
O12 O 0.57893 0.44382 0.22854 1.00000
O13 O 0.92927 0.08664 0.73247 1.00000
O14 O 0.73247 0.92927 0.08664 1.00000
O15 O 0.22854 0.57893 0.44382 1.00000
O16 O 0.52079 0.11423 0.29273 1.00000
O17 O 0.20348 0.38178 0.99498 1.00000
O18 O 0.07073 0.91336 0.26753 1.00000
O19 O 0.99498 0.20348 0.38178 1.00000
O20 O 0.91336 0.26753 0.07073 1.00000
O21 O 0.38178 0.99498 0.20348 1.00000
O22 O 0.00502 0.79652 0.61822 1.00000
O23 O 0.11423 0.29273 0.52079 1.00000
O24 O 0.47921 0.88577 0.70727 1.00000
