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Mn2Ni(AgO2)3

Alexandria ALEX

Alex-ID: agm016571663 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Ni(AgO2)3
Alex-ID
agm016571663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.42
ų
Cell a
5.2576
Å
Cell b
5.2576
Å
Cell c
6.4637
Å
α angle
82.48
°
β angle
82.48
°
γ angle
118.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ni(AgO2)3
Mn
2.00 · 16.7%
Ni
1.00 · 8.3%
Ag
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2070
eV/atom
Corrected total energy
-76.9097
eV
Raw total energy
-67.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
1.9746
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Mn2Ni(AgO2)3

Computed at

2024-09-13 12:50:00.618040

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: agm016571663).

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 agm016571663
data_agm016571663
_cell_length_a     5.25762
_cell_length_b     5.25762
_cell_length_c     6.46368
_cell_angle_alpha  82.47685
_cell_angle_beta   82.47685
_cell_angle_gamma  118.72883
_cell_volume       151.41922
_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 0.33375 0.66625 0.00000 1.00000
  Mn2 Mn 0.66625 0.33375 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.16899 0.83101 0.50000 1.00000
  Ag2 Ag 0.83101 0.16899 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  O1 O 0.05982 0.71069 0.83677 1.00000
  O2 O 0.60210 0.60210 0.16086 1.00000
  O3 O 0.94018 0.28931 0.16323 1.00000
  O4 O 0.71069 0.05982 0.83677 1.00000
  O5 O 0.39790 0.39790 0.83914 1.00000
  O6 O 0.28931 0.94018 0.16323 1.00000
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