NaTi3V(PO4)6
Alexandria ALEXAlex-ID: agm010695433 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6E24_0_spg146
TiP2O7 VPO5 NaTi2(PO4)3
2024-07-29 16:12:30.084121
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010695433).
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 agm010695433
data_agm010695433
_cell_length_a 8.84972
_cell_length_b 8.84972
_cell_length_c 8.84972
_cell_angle_alpha 57.74080
_cell_angle_beta 57.74080
_cell_angle_gamma 57.74080
_cell_volume 464.65453
_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
Na1 Na 0.00076 0.00076 0.00076 1.00000
Ti1 Ti 0.14497 0.14497 0.14497 1.00000
Ti2 Ti 0.35921 0.35921 0.35921 1.00000
Ti3 Ti 0.64035 0.64035 0.64035 1.00000
V1 V 0.85453 0.85453 0.85453 1.00000
P1 P 0.75094 0.03046 0.46419 1.00000
P2 P 0.03046 0.46419 0.75094 1.00000
P3 P 0.46419 0.75094 0.03046 1.00000
P4 P 0.53810 0.24367 0.97104 1.00000
P5 P 0.97104 0.53810 0.24367 1.00000
P6 P 0.24367 0.97104 0.53810 1.00000
O1 O 0.25053 0.15158 0.51602 1.00000
O2 O 0.51602 0.25053 0.15158 1.00000
O3 O 0.91114 0.08144 0.27469 1.00000
O4 O 0.15158 0.51602 0.25053 1.00000
O5 O 0.56120 0.19829 0.46515 1.00000
O6 O 0.79729 0.99411 0.63202 1.00000
O7 O 0.08144 0.27469 0.91114 1.00000
O8 O 0.19829 0.46515 0.56120 1.00000
O9 O 0.46515 0.56120 0.19829 1.00000
O10 O 0.37456 0.20124 0.00202 1.00000
O11 O 0.72958 0.07910 0.92037 1.00000
O12 O 0.00202 0.37456 0.20124 1.00000
O13 O 0.99411 0.63202 0.79729 1.00000
O14 O 0.27469 0.91114 0.08144 1.00000
O15 O 0.63202 0.79729 0.99411 1.00000
O16 O 0.54877 0.42986 0.80055 1.00000
O17 O 0.80055 0.54877 0.42986 1.00000
O18 O 0.92037 0.72958 0.07910 1.00000
O19 O 0.20124 0.00202 0.37456 1.00000
O20 O 0.42986 0.80055 0.54877 1.00000
O21 O 0.85008 0.48991 0.74246 1.00000
O22 O 0.07910 0.92037 0.72958 1.00000
O23 O 0.48991 0.74246 0.85008 1.00000
O24 O 0.74246 0.85008 0.48991 1.00000
