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Mn2Ag3SnO6

Alexandria ALEX

Alex-ID: agm017080433 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Ag3SnO6
Alex-ID
agm017080433
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.86
ų
Cell a
5.6031
Å
Cell b
5.6031
Å
Cell c
6.6244
Å
α angle
81.62
°
β angle
81.62
°
γ angle
121.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ag3SnO6
Mn
2.00 · 16.7%
Ag
3.00 · 25.0%
Sn
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.4295
eV/atom
Corrected total energy
-77.7984
eV
Raw total energy
-70.2230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1187
eV
DOS at Fermi level
2.7533
Total magnetisation
9.0001
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Mn4Ag3O8 SnO2 Ag

Computed at

2024-08-24 23:58:53.107314

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: agm017080433).

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 agm017080433
data_agm017080433
_cell_length_a     5.60311
_cell_length_b     5.60311
_cell_length_c     6.62443
_cell_angle_alpha  81.62468
_cell_angle_beta   81.62468
_cell_angle_gamma  121.20848
_cell_volume       169.86442
_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 0.33469 0.66531 0.00000 1.00000
  Mn2 Mn 0.66531 0.33469 0.00000 1.00000
  Ag1 Ag 0.16152 0.83848 0.50000 1.00000
  Ag2 Ag 0.83848 0.16152 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04686 0.72243 0.83600 1.00000
  O2 O 0.61505 0.61505 0.16938 1.00000
  O3 O 0.95314 0.27757 0.16400 1.00000
  O4 O 0.72243 0.04686 0.83600 1.00000
  O5 O 0.38495 0.38495 0.83062 1.00000
  O6 O 0.27757 0.95314 0.16400 1.00000
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