Navigation

HEAS Data Platform · Materials Science Database

Mn(Ag3O4)2

Alexandria ALEX

Alex-ID: agm072716752 · Space group: R-3 (#148)

Basic Information

Formula
Mn(Ag3O4)2
Alex-ID
agm072716752
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
207.47
ų
Cell a
5.9246
Å
Cell b
5.9246
Å
Cell c
5.9246
Å
α angle
87.71
°
β angle
87.71
°
γ angle
87.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Ag3O4)2
Mn
1.00 · 6.7%
Ag
6.00 · 40.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.6288
eV/atom
Corrected total energy
-75.3752
eV
Raw total energy
-68.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.9561
Total magnetisation
3.2432
μB

Additional Information

Prototype ID

AB6C8_100_spg148

Decomposition

AgO MnO2

Computed at

2024-10-07 00:38:11.041079

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: agm072716752).

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 agm072716752
data_agm072716752
_cell_length_a     5.92459
_cell_length_b     5.92459
_cell_length_c     5.92459
_cell_angle_alpha  87.70891
_cell_angle_beta   87.70891
_cell_angle_gamma  87.70891
_cell_volume       207.47206
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.96126 0.75135 0.47347 1.00000
  Ag2 Ag 0.75135 0.47347 0.96126 1.00000
  Ag3 Ag 0.47347 0.96126 0.75135 1.00000
  Ag4 Ag 0.03874 0.24865 0.52653 1.00000
  Ag5 Ag 0.24865 0.52653 0.03874 1.00000
  Ag6 Ag 0.52653 0.03874 0.24865 1.00000
  O1 O 0.67341 0.67341 0.67341 1.00000
  O2 O 0.32659 0.32659 0.32659 1.00000
  O3 O 0.14708 0.78459 0.78156 1.00000
  O4 O 0.78459 0.78156 0.14708 1.00000
  O5 O 0.78156 0.14708 0.78459 1.00000
  O6 O 0.85292 0.21541 0.21844 1.00000
  O7 O 0.21541 0.21844 0.85292 1.00000
  O8 O 0.21844 0.85292 0.21541 1.00000
Get direct link