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Mn2Tl3S4

Alexandria ALEX

Alex-ID: agm003340971 · Space group: C2/c (#15)

Basic Information

Formula
Mn2Tl3S4
Alex-ID
agm003340971
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
465.19
ų
Cell a
6.5672
Å
Cell b
8.6671
Å
Cell c
8.6671
Å
α angle
70.67
°
β angle
88.30
°
γ angle
88.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl3S4
Mn
4.00 · 22.2%
Tl
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.7023
eV/atom
Corrected total energy
-96.5366
eV
Raw total energy
-91.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
5.8901
Total magnetisation
13.9340
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Mn2TlS4 Tl2S MnS

Computed at

2022-01-30 06:11:33.067079

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: agm003340971).

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 agm003340971
data_agm003340971
_cell_length_a     6.56720
_cell_length_b     8.66713
_cell_length_c     8.66713
_cell_angle_alpha  70.66676
_cell_angle_beta   88.29552
_cell_angle_gamma  88.29552
_cell_volume       465.19342
_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 0.43539 0.15178 0.41276 1.00000
  Mn2 Mn 0.06461 0.58724 0.84822 1.00000
  Mn3 Mn 0.56461 0.84822 0.58724 1.00000
  Mn4 Mn 0.93539 0.41276 0.15178 1.00000
  Tl1 Tl 0.98435 0.98065 0.25417 1.00000
  Tl2 Tl 0.51565 0.74583 0.01935 1.00000
  Tl3 Tl 0.01565 0.01935 0.74583 1.00000
  Tl4 Tl 0.48435 0.25417 0.98065 1.00000
  Tl5 Tl 0.25000 0.59005 0.40995 1.00000
  Tl6 Tl 0.75000 0.40995 0.59005 1.00000
  S1 S 0.49976 0.94184 0.31847 1.00000
  S2 S 0.00024 0.68153 0.05816 1.00000
  S3 S 0.50024 0.05816 0.68153 1.00000
  S4 S 0.99976 0.31847 0.94184 1.00000
  S5 S 0.10038 0.25277 0.38964 1.00000
  S6 S 0.39962 0.61036 0.74723 1.00000
  S7 S 0.89962 0.74723 0.61036 1.00000
  S8 S 0.60038 0.38964 0.25277 1.00000
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