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Na3V4CuO12

Alexandria ALEX

Alex-ID: agm011670754 · Space group: C2 (#5)

Basic Information

Formula
Na3V4CuO12
Alex-ID
agm011670754
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
286.62
ų
Cell a
7.2476
Å
Cell b
7.2476
Å
Cell c
5.9602
Å
α angle
73.22
°
β angle
73.22
°
γ angle
82.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3V4CuO12
Na
3.00 · 15.0%
V
4.00 · 20.0%
Cu
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.2309
eV/atom
Corrected total energy
-148.7087
eV
Raw total energy
-133.5533
eV

Electronic Structure

Indirect band gap
1.0430
eV
Direct band gap
1.0707
eV
DOS at Fermi level
-0.0413
Total magnetisation
0.0722
μB

Additional Information

Prototype ID

AB3C4D12_26_spg5

Decomposition

NaVO3 NaV2O5 CuO

Computed at

2024-04-23 01:05:02.590384

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: agm011670754).

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 agm011670754
data_agm011670754
_cell_length_a     7.24762
_cell_length_b     7.24762
_cell_length_c     5.96025
_cell_angle_alpha  73.21654
_cell_angle_beta   73.21654
_cell_angle_gamma  82.60196
_cell_volume       286.62373
_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 0.08940 0.91060 0.50000 1.00000
  Na2 Na 0.27815 0.72185 0.00000 1.00000
  Na3 Na 0.72670 0.27330 0.50000 1.00000
  V1 V 0.38441 0.20106 0.98719 1.00000
  V2 V 0.79894 0.61559 0.01281 1.00000
  V3 V 0.19585 0.37200 0.50189 1.00000
  V4 V 0.62800 0.80415 0.49811 1.00000
  Cu1 Cu 0.88289 0.11711 0.00000 1.00000
  O1 O 0.01868 0.20846 0.63949 1.00000
  O2 O 0.79154 0.98132 0.36051 1.00000
  O3 O 0.09763 0.59617 0.44961 1.00000
  O4 O 0.40383 0.90237 0.55039 1.00000
  O5 O 0.23104 0.02222 0.08390 1.00000
  O6 O 0.97778 0.76896 0.91610 1.00000
  O7 O 0.36119 0.34635 0.69041 1.00000
  O8 O 0.65365 0.63881 0.30959 1.00000
  O9 O 0.33373 0.35023 0.20143 1.00000
  O10 O 0.64977 0.66627 0.79857 1.00000
  O11 O 0.61704 0.11478 0.93417 1.00000
  O12 O 0.88522 0.38295 0.06583 1.00000
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