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Na4V2O5

Alexandria ALEX

Alex-ID: agm005245778 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Na4V2O5
Alex-ID
agm005245778
Elements
3
Sites
22
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
288.29
ų
Cell a
11.1872
Å
Cell b
10.5806
Å
Cell c
5.5982
Å
α angle
81.19
°
β angle
69.17
°
γ angle
29.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4V2O5
Na
8.00 · 36.4%
V
4.00 · 18.2%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-2.0133
eV/atom
Corrected total energy
-140.9010
eV
Raw total energy
-127.1501
eV

Electronic Structure

Indirect band gap
0.4802
eV
Direct band gap
0.4802
eV
DOS at Fermi level
-0.1638
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B4C5_111_spg70

Decomposition

Na4VO4 NaVO2 Na

Computed at

2023-05-09 04:12:38.674642

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: agm005245778).

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 agm005245778
data_agm005245778
_cell_length_a     11.18723
_cell_length_b     10.58064
_cell_length_c     5.59818
_cell_angle_alpha  81.19411
_cell_angle_beta   69.16848
_cell_angle_gamma  29.63741
_cell_volume       288.28876
_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 0.40339 0.90634 0.08787 1.00000
  Na2 Na 0.60240 0.08787 0.90634 1.00000
  Na3 Na 0.16213 0.64760 0.84661 1.00000
  Na4 Na 0.34366 0.84661 0.64760 1.00000
  Na5 Na 0.08787 0.60240 0.40339 1.00000
  Na6 Na 0.90634 0.40339 0.60240 1.00000
  Na7 Na 0.84661 0.34366 0.16213 1.00000
  Na8 Na 0.64760 0.16213 0.34366 1.00000
  V1 V 0.95501 0.54499 0.95501 1.00000
  V2 V 0.54499 0.95501 0.54499 1.00000
  V3 V 0.70501 0.29499 0.70501 1.00000
  V4 V 0.29499 0.70501 0.29499 1.00000
  O1 O 0.31269 0.31269 0.68731 1.00000
  O2 O 0.18081 0.18081 0.81919 1.00000
  O3 O 0.75000 0.75000 0.75000 1.00000
  O4 O 0.56269 0.56269 0.93731 1.00000
  O5 O 0.43081 0.43081 0.06919 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.68731 0.68731 0.31269 1.00000
  O8 O 0.81919 0.81919 0.18081 1.00000
  O9 O 0.93731 0.93731 0.56269 1.00000
  O10 O 0.06919 0.06919 0.43081 1.00000
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