NaV2(AsO4)3
Alexandria ALEXAlex-ID: agm032109528 · Space group: P2_1/c (#14)
Basic Information
Formula
NaV2(AsO4)3
Alex-ID
agm032109528
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
975.47
ų
Cell a
8.7667
Å
Cell b
9.1589
Å
Cell c
14.6677
Å
α angle
90.00
°
β angle
124.08
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaV2(AsO4)3
Na
4.00 · 5.6%
V
8.00 · 11.1%
As
12.00 · 16.7%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0345
eV/atom
Formation energy
-1.9628
eV/atom
Corrected total energy
-513.3315
eV
Raw total energy
-466.1656
eV
Electronic Structure
Indirect band gap
1.3254
eV
Direct band gap
1.3563
eV
DOS at Fermi level
-0.0013
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C3D12_93_spg14
Decomposition
NaVAsO5 VAsO5 NaV2(As2O7)2
Computed at
2025-03-03 09:31:12.737926
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: agm032109528).
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 agm032109528
data_agm032109528
_cell_length_a 8.76674
_cell_length_b 9.15893
_cell_length_c 14.66766
_cell_angle_alpha 90.00000
_cell_angle_beta 124.07922
_cell_angle_gamma 90.00000
_cell_volume 975.46583
_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 0.96105 0.17691 0.62325 1.00000
Na2 Na 0.03895 0.82309 0.37675 1.00000
Na3 Na 0.03895 0.67691 0.87675 1.00000
Na4 Na 0.96105 0.32309 0.12325 1.00000
V1 V 0.36343 0.03326 0.60997 1.00000
V2 V 0.86394 0.52610 0.61663 1.00000
V3 V 0.13606 0.02610 0.88337 1.00000
V4 V 0.63657 0.96674 0.39003 1.00000
V5 V 0.36343 0.46674 0.10997 1.00000
V6 V 0.13606 0.47390 0.38337 1.00000
V7 V 0.86394 0.97390 0.11663 1.00000
V8 V 0.63657 0.53326 0.89003 1.00000
As1 As 0.03360 0.63521 0.14141 1.00000
As2 As 0.26387 0.11915 0.15224 1.00000
As3 As 0.52539 0.25321 0.50350 1.00000
As4 As 0.47461 0.75321 0.99650 1.00000
As5 As 0.96640 0.13521 0.35859 1.00000
As6 As 0.96640 0.36479 0.85859 1.00000
As7 As 0.26387 0.38085 0.65224 1.00000
As8 As 0.47461 0.74679 0.49650 1.00000
As9 As 0.03360 0.86479 0.64141 1.00000
As10 As 0.52539 0.24679 0.00350 1.00000
As11 As 0.73613 0.61915 0.34776 1.00000
As12 As 0.73613 0.88085 0.84776 1.00000
O1 O 0.89240 0.49070 0.75410 1.00000
O2 O 0.47612 0.68403 0.88760 1.00000
O3 O 0.46558 0.02758 0.23238 1.00000
O4 O 0.47272 0.88334 0.57685 1.00000
O5 O 0.16372 0.88982 0.58859 1.00000
O6 O 0.52388 0.18403 0.61240 1.00000
O7 O 0.73471 0.16312 0.06108 1.00000
O8 O 0.96377 0.30534 0.31063 1.00000
O9 O 0.83628 0.11018 0.41141 1.00000
O10 O 0.35683 0.12747 0.91852 1.00000
O11 O 0.19004 0.42305 0.95266 1.00000
O12 O 0.10760 0.99070 0.74590 1.00000
O13 O 0.46558 0.47242 0.73238 1.00000
O14 O 0.03623 0.69466 0.68937 1.00000
O15 O 0.17200 0.06762 0.01766 1.00000
O16 O 0.52728 0.38334 0.92315 1.00000
O17 O 0.35683 0.37253 0.41852 1.00000
O18 O 0.26980 0.19011 0.65518 1.00000
O19 O 0.47612 0.81597 0.38760 1.00000
O20 O 0.89240 0.00930 0.25410 1.00000
O21 O 0.80996 0.57695 0.04734 1.00000
O22 O 0.53442 0.52758 0.26762 1.00000
O23 O 0.19004 0.07695 0.45266 1.00000
O24 O 0.09349 0.09301 0.17386 1.00000
O25 O 0.82800 0.93238 0.98234 1.00000
O26 O 0.47272 0.61666 0.07685 1.00000
O27 O 0.64317 0.87253 0.08148 1.00000
O28 O 0.73020 0.69011 0.84482 1.00000
O29 O 0.26529 0.83688 0.93892 1.00000
O30 O 0.10760 0.50930 0.24590 1.00000
O31 O 0.73471 0.33688 0.56108 1.00000
O32 O 0.03623 0.80534 0.18937 1.00000
O33 O 0.26980 0.30989 0.15518 1.00000
O34 O 0.83628 0.38982 0.91141 1.00000
O35 O 0.16372 0.61018 0.08859 1.00000
O36 O 0.90651 0.90699 0.82614 1.00000
O37 O 0.80996 0.92305 0.54734 1.00000
O38 O 0.26529 0.66312 0.43892 1.00000
O39 O 0.17200 0.43238 0.51766 1.00000
O40 O 0.09349 0.40699 0.67386 1.00000
O41 O 0.64317 0.62747 0.58148 1.00000
O42 O 0.90651 0.59301 0.32614 1.00000
O43 O 0.53442 0.97242 0.76762 1.00000
O44 O 0.73020 0.80989 0.34482 1.00000
O45 O 0.96377 0.19466 0.81063 1.00000
O46 O 0.82800 0.56762 0.48234 1.00000
O47 O 0.52388 0.31597 0.11240 1.00000
O48 O 0.52728 0.11666 0.42315 1.00000
