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TiMn2(TlS3)2

Alexandria ALEX

Alex-ID: agm004580408 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TiMn2(TlS3)2
Alex-ID
agm004580408
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.91
ų
Cell a
5.9192
Å
Cell b
5.9192
Å
Cell c
8.0377
Å
α angle
96.88
°
β angle
96.88
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn2(TlS3)2
Ti
1.00 · 9.1%
Mn
2.00 · 18.2%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-1.0545
eV/atom
Corrected total energy
-67.3311
eV
Raw total energy
-63.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.5629
Total magnetisation
5.4749
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti3MnS6 Ti(TlS)4 Mn4TlS8 MnS

Computed at

2022-06-25 02:36:49.125156

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: agm004580408).

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 agm004580408
data_agm004580408
_cell_length_a     5.91915
_cell_length_b     5.91915
_cell_length_c     8.03769
_cell_angle_alpha  96.87685
_cell_angle_beta   96.87685
_cell_angle_gamma  119.95335
_cell_volume       236.90782
_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
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.33233 0.66767 0.50000 1.00000
  Mn2 Mn 0.66767 0.33233 0.50000 1.00000
  Tl1 Tl 0.83511 0.16489 0.00000 1.00000
  Tl2 Tl 0.16489 0.83511 0.00000 1.00000
  S1 S 0.71133 0.71133 0.67339 1.00000
  S2 S 0.05619 0.40101 0.67505 1.00000
  S3 S 0.28867 0.28867 0.32661 1.00000
  S4 S 0.40101 0.05619 0.67505 1.00000
  S5 S 0.94381 0.59899 0.32495 1.00000
  S6 S 0.59899 0.94381 0.32495 1.00000
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