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NaV3O8

Alexandria ALEX

Alex-ID: agm005276500 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaV3O8
Alex-ID
agm005276500
Elements
3
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.71
ų
Cell a
8.8820
Å
Cell b
5.2045
Å
Cell c
7.7836
Å
α angle
70.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV3O8
Na
2.00 · 8.3%
V
6.00 · 25.0%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.3368
eV/atom
Corrected total energy
-192.7635
eV
Raw total energy
-171.4349
eV

Electronic Structure

Indirect band gap
2.0378
eV
Direct band gap
2.1774
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_531_spg11

Decomposition

NaV3O8

Computed at

2023-05-10 04:52:18.568463

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: agm005276500).

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 agm005276500
data_agm005276500
_cell_length_a     8.88203
_cell_length_b     5.20446
_cell_length_c     7.78357
_cell_angle_alpha  70.28480
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.71316
_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 0.25000 0.47057 0.05409 1.00000
  Na2 Na 0.75000 0.52943 0.94591 1.00000
  V1 V 0.43870 0.00189 0.69071 1.00000
  V2 V 0.06130 0.00189 0.69071 1.00000
  V3 V 0.75000 0.42850 0.44997 1.00000
  V4 V 0.25000 0.57150 0.55003 1.00000
  V5 V 0.93870 0.99811 0.30929 1.00000
  V6 V 0.56130 0.99811 0.30929 1.00000
  O1 O 0.45279 0.16934 0.13958 1.00000
  O2 O 0.04721 0.16934 0.13958 1.00000
  O3 O 0.75000 0.15874 0.22753 1.00000
  O4 O 0.59439 0.15929 0.50064 1.00000
  O5 O 0.90561 0.15929 0.50064 1.00000
  O6 O 0.25000 0.48892 0.36632 1.00000
  O7 O 0.39148 0.32492 0.70570 1.00000
  O8 O 0.10852 0.32492 0.70570 1.00000
  O9 O 0.89148 0.67508 0.29430 1.00000
  O10 O 0.60852 0.67508 0.29430 1.00000
  O11 O 0.75000 0.51108 0.63368 1.00000
  O12 O 0.40561 0.84071 0.49936 1.00000
  O13 O 0.09439 0.84071 0.49936 1.00000
  O14 O 0.25000 0.84126 0.77247 1.00000
  O15 O 0.95279 0.83066 0.86042 1.00000
  O16 O 0.54721 0.83066 0.86042 1.00000
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