NaTiVP2(O4F)2
Alexandria ALEXAlex-ID: agm010340121 · Space group: P1 (#1)
Basic Information
Formula
NaTiVP2(O4F)2
Alex-ID
agm010340121
Elements
6
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
564.76
ų
Cell a
5.3321
Å
Cell b
7.4755
Å
Cell c
14.9296
Å
α angle
95.57
°
β angle
89.35
°
γ angle
107.51
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaTiVP2(O4F)2
Na
3.00 · 6.7%
Ti
3.00 · 6.7%
V
3.00 · 6.7%
P
6.00 · 13.3%
O
24.00 · 53.3%
F
6.00 · 13.3%
Energy & Stability
Energy above hull
0.0224
eV/atom
Formation energy
-2.9680
eV/atom
Corrected total energy
-348.5371
eV
Raw total energy
-326.6362
eV
Electronic Structure
Indirect band gap
1.5284
eV
Direct band gap
1.5289
eV
DOS at Fermi level
-0.0001
Total magnetisation
6.0000
μB
Additional Information
Prototype ID
ABCD2E2F8_14_spg1
Decomposition
NaVPO4F NaTi2(PO4)3 VF3
Computed at
2025-02-02 23:39:13
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010340121).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010340121
data_agm010340121
_cell_length_a 5.33210
_cell_length_b 7.47552
_cell_length_c 14.92963
_cell_angle_alpha 95.56789
_cell_angle_beta 89.35269
_cell_angle_gamma 107.50652
_cell_volume 564.75704
_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 0.06605 0.39712 0.13813 1.00000
Na2 Na 0.41564 0.74521 0.46565 1.00000
Na3 Na 0.93483 0.60572 0.85744 1.00000
Ti1 Ti 0.99416 0.99716 0.99967 1.00000
Ti2 Ti 0.34367 0.32951 0.33726 1.00000
Ti3 Ti 0.66118 0.66072 0.66514 1.00000
V1 V 0.01553 0.00667 0.50281 1.00000
V2 V 0.31284 0.31851 0.82966 1.00000
V3 V 0.67446 0.67429 0.16891 1.00000
P1 P 0.27602 0.93694 0.68683 1.00000
P2 P 0.04897 0.38556 0.64593 1.00000
P3 P 0.39133 0.71045 0.98252 1.00000
P4 P 0.59694 0.28339 0.01692 1.00000
P5 P 0.94298 0.61558 0.35257 1.00000
P6 P 0.73666 0.05369 0.31572 1.00000
O1 O 0.06603 0.81174 0.40364 1.00000
O2 O 0.22245 0.84218 0.96295 1.00000
O3 O 0.27103 0.94258 0.58326 1.00000
O4 O 0.05437 0.38113 0.74949 1.00000
O5 O 0.11984 0.49401 0.37679 1.00000
O6 O 0.26061 0.52218 0.92616 1.00000
O7 O 0.02015 0.15358 0.28368 1.00000
O8 O 0.47721 0.83469 0.71071 1.00000
O9 O 0.32855 0.49649 0.61341 1.00000
O10 O 0.38778 0.68598 0.08405 1.00000
O11 O 0.61729 0.86172 0.26186 1.00000
O12 O 0.68082 0.79676 0.95179 1.00000
O13 O 0.30779 0.19747 0.04827 1.00000
O14 O 0.36805 0.13611 0.73578 1.00000
O15 O 0.59965 0.30757 0.91565 1.00000
O16 O 0.65469 0.53230 0.38547 1.00000
O17 O 0.56013 0.17985 0.29695 1.00000
O18 O 0.99796 0.82464 0.71979 1.00000
O19 O 0.72758 0.47193 0.07363 1.00000
O20 O 0.84935 0.48810 0.62133 1.00000
O21 O 0.94073 0.62052 0.24917 1.00000
O22 O 0.73679 0.03053 0.41736 1.00000
O23 O 0.76713 0.15280 0.03716 1.00000
O24 O 0.95778 0.18616 0.59741 1.00000
F1 F 0.04426 0.10483 0.88751 1.00000
F2 F 0.40551 0.45566 0.22587 1.00000
F3 F 0.28882 0.21905 0.44737 1.00000
F4 F 0.74174 0.78977 0.55742 1.00000
F5 F 0.58519 0.53527 0.77438 1.00000
F6 F 0.94305 0.88825 0.11205 1.00000
