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Mn3(TlS3)2

Alexandria ALEX

Alex-ID: agm005602986 · Space group: C2/m (#12)

Basic Information

Formula
Mn3(TlS3)2
Alex-ID
agm005602986
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.68
ų
Cell a
5.9835
Å
Cell b
5.9810
Å
Cell c
7.8932
Å
α angle
82.75
°
β angle
75.38
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(TlS3)2
Mn
3.00 · 27.3%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.8627
eV/atom
Corrected total energy
-66.4958
eV
Raw total energy
-62.5150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
6.5450
Total magnetisation
9.8911
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Mn2TlS4 Tl2S MnS

Computed at

2023-06-12 23:57:08.156802

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: agm005602986).

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 agm005602986
data_agm005602986
_cell_length_a     5.98354
_cell_length_b     5.98097
_cell_length_c     7.89318
_cell_angle_alpha  82.74601
_cell_angle_beta   75.37877
_cell_angle_gamma  59.98579
_cell_volume       236.67580
_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
  Mn2 Mn 0.33176 0.33648 0.00000 1.00000
  Mn3 Mn 0.66824 0.66352 1.00000 1.00000
  Tl1 Tl 0.16640 0.66720 0.50000 1.00000
  Tl2 Tl 0.83360 0.33280 0.50000 1.00000
  S1 S 0.39101 0.66695 0.82679 1.00000
  S2 S 0.72334 1.00000 0.83009 1.00000
  S3 S 0.05795 0.33305 0.82679 1.00000
  S4 S 0.27666 0.00000 0.16991 1.00000
  S5 S 0.60899 0.33305 0.17321 1.00000
  S6 S 0.94205 0.66695 0.17321 1.00000
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