Navigation

HEAS Data Platform · Materials Science Database

NaTiVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010367252 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaTiVP2(O4F)2
Alex-ID
agm010367252
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.01
ų
Cell a
6.7313
Å
Cell b
7.8231
Å
Cell c
7.9445
Å
α angle
115.98
°
β angle
90.61
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTiVP2(O4F)2
Na
2.00 · 6.7%
Ti
2.00 · 6.7%
V
2.00 · 6.7%
P
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-2.9669
eV/atom
Corrected total energy
-232.3245
eV
Raw total energy
-217.7238
eV

Electronic Structure

Indirect band gap
1.7405
eV
Direct band gap
1.7405
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E2F8_8_spg2

Decomposition

NaVPO4F NaTi2(PO4)3 VF3

Computed at

2025-02-28 05:02:23

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: agm010367252).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010367252
data_agm010367252
_cell_length_a     6.73134
_cell_length_b     7.82308
_cell_length_c     7.94445
_cell_angle_alpha  115.98167
_cell_angle_beta   90.60797
_cell_angle_gamma  90.46353
_cell_volume       376.01347
_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 0.14171 0.81340 0.53020 1.00000
  Na2 Na 0.85829 0.18660 0.46980 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  V1 V 0.26529 0.26526 0.76368 1.00000
  V2 V 0.73471 0.73474 0.23632 1.00000
  P1 P 0.12570 0.44731 0.19390 1.00000
  P2 P 0.36351 0.04819 0.31420 1.00000
  P3 P 0.63649 0.95181 0.68580 1.00000
  P4 P 0.87430 0.55269 0.80610 1.00000
  O1 O 0.24469 0.01524 0.13407 1.00000
  O2 O 0.27526 0.41076 0.03799 1.00000
  O3 O 0.21480 0.09599 0.47751 1.00000
  O4 O 0.99372 0.37107 0.76205 1.00000
  O5 O 0.24219 0.48873 0.38076 1.00000
  O6 O 0.51315 0.21953 0.36813 1.00000
  O7 O 0.01769 0.72540 0.85235 1.00000
  O8 O 0.52510 0.13523 0.72348 1.00000
  O9 O 0.47490 0.86477 0.27652 1.00000
  O10 O 0.98231 0.27460 0.14765 1.00000
  O11 O 0.48685 0.78047 0.63187 1.00000
  O12 O 0.75781 0.51127 0.61924 1.00000
  O13 O 0.00628 0.62893 0.23795 1.00000
  O14 O 0.78520 0.90401 0.52249 1.00000
  O15 O 0.72474 0.58924 0.96201 1.00000
  O16 O 0.75531 0.98476 0.86593 1.00000
  F1 F 0.14225 0.04677 0.81191 1.00000
  F2 F 0.62451 0.52338 0.29605 1.00000
  F3 F 0.37549 0.47662 0.70395 1.00000
  F4 F 0.85775 0.95323 0.18809 1.00000
Get direct link