Navigation

HEAS Data Platform · Materials Science Database

NaTiVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010346344 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaTiVAs2(O4F)2
Alex-ID
agm010346344
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.06
ų
Cell a
5.5406
Å
Cell b
5.5904
Å
Cell c
7.5723
Å
α angle
106.74
°
β angle
105.66
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTiVAs2(O4F)2
Na
1.00 · 6.7%
Ti
1.00 · 6.7%
V
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.4639
eV/atom
Corrected total energy
-107.0966
eV
Raw total energy
-99.7963
eV

Electronic Structure

Indirect band gap
1.6713
eV
Direct band gap
1.7243
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD2E2F8_2_spg1

Decomposition

NaTi2(AsO4)3 Na2TiF6 VAsO4

Computed at

2024-08-24 23:59:32.754240

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: agm010346344).

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 agm010346344
data_agm010346344
_cell_length_a     5.54065
_cell_length_b     5.59042
_cell_length_c     7.57230
_cell_angle_alpha  106.73708
_cell_angle_beta   105.65563
_cell_angle_gamma  103.17003
_cell_volume       204.06024
_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 0.66511 0.32285 0.73384 1.00000
  Ti1 Ti 0.00191 0.99786 0.01055 1.00000
  V1 V 0.99557 0.99366 0.50265 1.00000
  As1 As 0.68128 0.31388 0.26397 1.00000
  As2 As 0.31296 0.68396 0.74797 1.00000
  O1 O 0.75859 0.62851 0.42307 1.00000
  O2 O 0.69348 0.11719 0.40091 1.00000
  O3 O 0.35934 0.21784 0.09974 1.00000
  O4 O 0.08589 0.68888 0.86716 1.00000
  O5 O 0.87741 0.28572 0.12059 1.00000
  O6 O 0.63046 0.75237 0.90878 1.00000
  O7 O 0.31711 0.90768 0.63362 1.00000
  O8 O 0.24487 0.36859 0.58853 1.00000
  F1 F 0.93151 0.07952 0.76840 1.00000
  F2 F 0.05998 0.91234 0.24126 1.00000
Get direct link