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Na3V(PO4)2

Alexandria ALEX

Alex-ID: agm040843778 · Space group: C2/m (#12)

Basic Information

Formula
Na3V(PO4)2
Alex-ID
agm040843778
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.59
ų
Cell a
5.0800
Å
Cell b
5.0800
Å
Cell c
7.0930
Å
α angle
89.54
°
β angle
90.46
°
γ angle
115.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3V(PO4)2
Na
3.00 · 21.4%
V
1.00 · 7.1%
P
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6444
eV/atom
Corrected total energy
-100.5823
eV
Raw total energy
-93.2819
eV

Electronic Structure

Indirect band gap
2.0021
eV
Direct band gap
2.0470
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D8_96_spg12

Decomposition

Na3V(PO4)2

Computed at

2025-02-06 07:00:33

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: agm040843778).

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 agm040843778
data_agm040843778
_cell_length_a     5.07997
_cell_length_b     5.07997
_cell_length_c     7.09301
_cell_angle_alpha  89.54048
_cell_angle_beta   90.45952
_cell_angle_gamma  115.22162
_cell_volume       165.58510
_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 0.19148 0.80852 0.22583 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.80852 0.19148 0.77417 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  P1 P 0.15487 0.84513 0.72127 1.00000
  P2 P 0.84513 0.15487 0.27873 1.00000
  O1 O 0.27120 0.72880 0.55378 1.00000
  O2 O 0.75848 0.24152 0.09100 1.00000
  O3 O 0.81374 0.71834 0.70708 1.00000
  O4 O 0.28166 0.18626 0.70708 1.00000
  O5 O 0.71834 0.81374 0.29292 1.00000
  O6 O 0.18626 0.28166 0.29292 1.00000
  O7 O 0.72880 0.27120 0.44622 1.00000
  O8 O 0.24152 0.75848 0.90900 1.00000
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