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NaV2AgO6

Alexandria ALEX

Alex-ID: agm062489901 · Space group: C2/c (#15)

Basic Information

Formula
NaV2AgO6
Alex-ID
agm062489901
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
307.96
ų
Cell a
7.4647
Å
Cell b
7.4647
Å
Cell c
5.9293
Å
α angle
75.03
°
β angle
75.03
°
γ angle
88.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV2AgO6
Na
2.00 · 10.0%
V
4.00 · 20.0%
Ag
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.0670
eV/atom
Corrected total energy
-145.6527
eV
Raw total energy
-130.4972
eV

Electronic Structure

Indirect band gap
2.0709
eV
Direct band gap
2.0930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

NaVO3 VAgO3

Computed at

2024-10-25 16:52:50.136712

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: agm062489901).

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 agm062489901
data_agm062489901
_cell_length_a     7.46471
_cell_length_b     7.46471
_cell_length_c     5.92934
_cell_angle_alpha  75.03240
_cell_angle_beta   75.03240
_cell_angle_gamma  88.88600
_cell_volume       307.95920
_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 0.90079 0.09921 0.25000 1.00000
  Na2 Na 0.09921 0.90079 0.75000 1.00000
  V1 V 0.77192 0.60802 0.27436 1.00000
  V2 V 0.39198 0.22808 0.22564 1.00000
  V3 V 0.22808 0.39198 0.72564 1.00000
  V4 V 0.60802 0.77192 0.77436 1.00000
  Ag1 Ag 0.24622 0.75378 0.25000 1.00000
  Ag2 Ag 0.75378 0.24622 0.75000 1.00000
  O1 O 0.94359 0.77627 0.16465 1.00000
  O2 O 0.22373 0.05641 0.33535 1.00000
  O3 O 0.05641 0.22373 0.83535 1.00000
  O4 O 0.77627 0.94359 0.66465 1.00000
  O5 O 0.85943 0.39733 0.35862 1.00000
  O6 O 0.60267 0.14057 0.14138 1.00000
  O7 O 0.14057 0.60267 0.64138 1.00000
  O8 O 0.39733 0.85943 0.85862 1.00000
  O9 O 0.66258 0.61026 0.03308 1.00000
  O10 O 0.38974 0.33742 0.46692 1.00000
  O11 O 0.33742 0.38974 0.96692 1.00000
  O12 O 0.61026 0.66258 0.53308 1.00000
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