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Na2Ag5O4

Alexandria ALEX

Alex-ID: agm003365299 · Space group: Fmmm (#69)

Basic Information

Formula
Na2Ag5O4
Alex-ID
agm003365299
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
188.13
ų
Cell a
5.7126
Å
Cell b
6.5283
Å
Cell c
6.2954
Å
α angle
78.55
°
β angle
63.02
°
γ angle
64.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ag5O4
Na
2.00 · 18.2%
Ag
5.00 · 45.5%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-0.4947
eV/atom
Corrected total energy
-42.1689
eV
Raw total energy
-39.3598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_92_spg69

Decomposition

NaAgO2 NaAg3O2

Computed at

2022-02-05 10:51:34.296900

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: agm003365299).

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 agm003365299
data_agm003365299
_cell_length_a     5.71263
_cell_length_b     6.52828
_cell_length_c     6.29544
_cell_angle_alpha  78.55001
_cell_angle_beta   63.01790
_cell_angle_gamma  64.05364
_cell_volume       188.13473
_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 0.79904 1.00000 0.40191 1.00000
  Na2 Na 0.20096 0.00000 0.59809 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.25000 0.50000 0.50000 1.00000
  Ag5 Ag 0.75000 0.50000 0.50000 1.00000
  O1 O 0.50764 0.25333 0.73139 1.00000
  O2 O 0.49236 0.74667 0.26861 1.00000
  O3 O 0.23903 0.25333 0.26861 1.00000
  O4 O 0.76097 0.74667 0.73139 1.00000
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