NaTiVAs2(O4F)2
Alexandria ALEXAlex-ID: agm010346800 · Space group: P1 (#1)
Basic Information
Formula
NaTiVAs2(O4F)2
Alex-ID
agm010346800
Elements
6
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
611.71
ų
Cell a
7.6195
Å
Cell b
8.7177
Å
Cell c
10.5150
Å
α angle
113.58
°
β angle
105.57
°
γ angle
90.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaTiVAs2(O4F)2
Na
3.00 · 6.7%
Ti
3.00 · 6.7%
V
3.00 · 6.7%
As
6.00 · 13.3%
O
24.00 · 53.3%
F
6.00 · 13.3%
Energy & Stability
Energy above hull
0.0064
eV/atom
Formation energy
-2.4621
eV/atom
Corrected total energy
-321.2117
eV
Raw total energy
-299.3108
eV
Electronic Structure
Indirect band gap
1.6396
eV
Direct band gap
1.6665
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB
Additional Information
Prototype ID
ABCD2E2F8_7_spg1
Decomposition
NaTi2(AsO4)3 Na2TiF6 VAsO4
Computed at
2024-07-31 21:06:49.459083
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: agm010346800).
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 agm010346800
data_agm010346800
_cell_length_a 7.61955
_cell_length_b 8.71773
_cell_length_c 10.51504
_cell_angle_alpha 113.58242
_cell_angle_beta 105.57361
_cell_angle_gamma 90.22443
_cell_volume 611.70751
_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 0.75511 0.92153 0.49482 1.00000
Na2 Na 0.92050 0.40961 0.16761 1.00000
Na3 Na 0.56814 0.75238 0.84787 1.00000
Ti1 Ti 0.00622 0.99369 0.99715 1.00000
Ti2 Ti 0.33402 0.66717 0.33374 1.00000
Ti3 Ti 0.66821 0.33590 0.66701 1.00000
V1 V 0.49816 0.49510 0.00254 1.00000
V2 V 0.16866 0.83608 0.66454 1.00000
V3 V 0.83523 0.16816 0.33234 1.00000
As1 As 0.42558 0.89753 0.16177 1.00000
As2 As 0.91186 0.77158 0.17352 1.00000
As3 As 0.24794 0.43656 0.50648 1.00000
As4 As 0.75503 0.56165 0.49312 1.00000
As5 As 0.08325 0.23149 0.82852 1.00000
As6 As 0.58762 0.10322 0.83641 1.00000
O1 O 0.41341 0.71550 0.01046 1.00000
O2 O 0.87742 0.81105 0.02067 1.00000
O3 O 0.10574 0.67030 0.19776 1.00000
O4 O 0.45390 0.85494 0.31306 1.00000
O5 O 0.92554 0.94950 0.32718 1.00000
O6 O 0.74149 0.62577 0.15021 1.00000
O7 O 0.22012 0.47931 0.35407 1.00000
O8 O 0.56632 0.66988 0.46903 1.00000
O9 O 0.40016 0.97484 0.81328 1.00000
O10 O 0.22427 0.98589 0.13145 1.00000
O11 O 0.93171 0.70289 0.51818 1.00000
O12 O 0.28185 0.62592 0.65594 1.00000
O13 O 0.73850 0.38509 0.33835 1.00000
O14 O 0.06431 0.30692 0.48332 1.00000
O15 O 0.76355 0.98226 0.85964 1.00000
O16 O 0.59989 0.03707 0.18437 1.00000
O17 O 0.44019 0.33671 0.53268 1.00000
O18 O 0.77308 0.52775 0.64653 1.00000
O19 O 0.27667 0.34991 0.85296 1.00000
O20 O 0.04609 0.04360 0.67809 1.00000
O21 O 0.57472 0.13501 0.68188 1.00000
O22 O 0.90014 0.34221 0.80229 1.00000
O23 O 0.08819 0.19499 0.98104 1.00000
O24 O 0.62725 0.28749 0.98897 1.00000
F1 F 0.26201 0.82587 0.49598 1.00000
F2 F 0.40255 0.50840 0.17043 1.00000
F3 F 0.08000 0.84468 0.83626 1.00000
F4 F 0.93270 0.15298 0.16444 1.00000
F5 F 0.59101 0.48693 0.83011 1.00000
F6 F 0.73992 0.18098 0.50110 1.00000
