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NaNbV(As2O7)2

Alexandria ALEX

Alex-ID: agm011029596 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaNbV(As2O7)2
Alex-ID
agm011029596
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
316.35
ų
Cell a
5.1749
Å
Cell b
7.5384
Å
Cell c
8.5165
Å
α angle
91.32
°
β angle
90.55
°
γ angle
107.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbV(As2O7)2
Na
1.00 · 4.8%
Nb
1.00 · 4.8%
V
1.00 · 4.8%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-2.0012
eV/atom
Corrected total energy
-150.5456
eV
Raw total energy
-139.0315
eV

Electronic Structure

Indirect band gap
0.0559
eV
Direct band gap
0.0559
eV
DOS at Fermi level
2.0766
Total magnetisation
3.0079
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

Na7As11O31 NbAsO5 Nb3V(AsO4)6 NaVAsO5 As2O3

Computed at

2024-05-10 09:44:47.615304

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: agm011029596).

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 agm011029596
data_agm011029596
_cell_length_a     5.17487
_cell_length_b     7.53838
_cell_length_c     8.51654
_cell_angle_alpha  91.31717
_cell_angle_beta   90.54557
_cell_angle_gamma  107.71346
_cell_volume       316.34938
_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 0.76987 0.26710 0.08259 1.00000
  Nb1 Nb 0.78607 0.27213 0.50255 1.00000
  V1 V 0.22288 0.73358 0.99836 1.00000
  As1 As 0.60149 0.50768 0.81545 1.00000
  As2 As 0.78976 0.89556 0.22653 1.00000
  As3 As 0.22814 0.09277 0.73101 1.00000
  As4 As 0.39136 0.50956 0.31517 1.00000
  O1 O 0.95611 0.16929 0.67665 1.00000
  O2 O 0.87657 0.11093 0.32213 1.00000
  O3 O 0.85031 0.54856 0.95620 1.00000
  O4 O 0.71795 0.48490 0.62988 1.00000
  O5 O 0.59557 0.36491 0.31754 1.00000
  O6 O 0.42336 0.08892 0.56640 1.00000
  O7 O 0.42324 0.26930 0.86969 1.00000
  O8 O 0.60076 0.73957 0.36919 1.00000
  O9 O 0.59308 0.91485 0.06848 1.00000
  O10 O 0.39070 0.64043 0.81525 1.00000
  O11 O 0.26623 0.51065 0.13011 1.00000
  O12 O 0.15470 0.46252 0.45991 1.00000
  O13 O 0.11197 0.90194 0.83805 1.00000
  O14 O 0.07398 0.83807 0.18622 1.00000
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