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MnTl2(AgO2)3

Alexandria ALEX

Alex-ID: agm017105564 · Space group: C2/m (#12)

Basic Information

Formula
MnTl2(AgO2)3
Alex-ID
agm017105564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.74
ų
Cell a
5.7843
Å
Cell b
5.7843
Å
Cell c
6.5829
Å
α angle
82.85
°
β angle
82.85
°
γ angle
117.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTl2(AgO2)3
Mn
1.00 · 8.3%
Tl
2.00 · 16.7%
Ag
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.9944
eV/atom
Corrected total energy
-64.1383
eV
Raw total energy
-58.2437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
0.7629
Total magnetisation
3.9763
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TlAgO2 Mn4Ag3O8 Ag

Computed at

2024-11-13 03:07:40.628615

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: agm017105564).

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 agm017105564
data_agm017105564
_cell_length_a     5.78432
_cell_length_b     5.78432
_cell_length_c     6.58290
_cell_angle_alpha  82.85039
_cell_angle_beta   82.85039
_cell_angle_gamma  117.98449
_cell_volume       188.73774
_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
  Tl1 Tl 0.33356 0.66644 0.00000 1.00000
  Tl2 Tl 0.66644 0.33356 0.00000 1.00000
  Ag1 Ag 0.15042 0.84958 0.50000 1.00000
  Ag2 Ag 0.84958 0.15042 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  O1 O 0.24539 0.94979 0.16801 1.00000
  O2 O 0.37169 0.37169 0.82224 1.00000
  O3 O 0.75461 0.05021 0.83199 1.00000
  O4 O 0.94979 0.24539 0.16801 1.00000
  O5 O 0.62831 0.62831 0.17776 1.00000
  O6 O 0.05021 0.75461 0.83199 1.00000
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