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Mg2Mn(AgO2)3

Alexandria ALEX

Alex-ID: agm019168409 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Mn(AgO2)3
Alex-ID
agm019168409
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.50
ų
Cell a
5.3240
Å
Cell b
5.3240
Å
Cell c
6.3904
Å
α angle
81.92
°
β angle
98.08
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Mn(AgO2)3
Mg
2.00 · 16.7%
Mn
1.00 · 8.3%
Ag
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.6589
eV/atom
Corrected total energy
-70.5680
eV
Raw total energy
-64.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.9580
Total magnetisation
2.8720
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mg6MnO8 MgMn2(AgO2)3 Ag2O AgO

Computed at

2024-12-20 03:51:37

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: agm019168409).

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 agm019168409
data_agm019168409
_cell_length_a     5.32397
_cell_length_b     5.32397
_cell_length_c     6.39044
_cell_angle_alpha  81.91909
_cell_angle_beta   98.08091
_cell_angle_gamma  59.97448
_cell_volume       150.49675
_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
  Mg1 Mg 0.66665 0.66665 0.50000 1.00000
  Mg2 Mg 0.33335 0.33335 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.84286 0.84286 0.00000 1.00000
  Ag2 Ag 0.15714 0.15714 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  O1 O 0.74263 0.94358 0.66537 1.00000
  O2 O 0.63132 0.36868 0.33470 1.00000
  O3 O 0.25737 0.05642 0.33463 1.00000
  O4 O 0.05642 0.25737 0.66537 1.00000
  O5 O 0.36868 0.63132 0.66530 1.00000
  O6 O 0.94358 0.74263 0.33463 1.00000
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