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Ti3MnS6

Alexandria ALEX

Alex-ID: agm005994153 · Space group: R3 (#146)

Basic Information

Formula
Ti3MnS6
Alex-ID
agm005994153
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
178.94
ų
Cell a
6.0484
Å
Cell b
6.0484
Å
Cell c
6.6403
Å
α angle
62.91
°
β angle
62.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3MnS6
Ti
3.00 · 30.0%
Mn
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-1.5654
eV/atom
Corrected total energy
-73.2735
eV
Raw total energy
-69.2927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7682
Total magnetisation
3.6380
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Ti3MnS6

Computed at

2023-09-22 10:08:46

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: agm005994153).

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 agm005994153
data_agm005994153
_cell_length_a     6.04841
_cell_length_b     6.04841
_cell_length_c     6.64033
_cell_angle_alpha  62.90743
_cell_angle_beta   62.90743
_cell_angle_gamma  60.00000
_cell_volume       178.93920
_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 0.33617 0.33617 0.99149 1.00000
  Ti2 Ti 0.66545 0.66545 0.00366 1.00000
  Ti3 Ti 0.16422 0.16422 0.50734 1.00000
  Mn1 Mn 0.83933 0.83933 0.48200 1.00000
  S1 S 0.92045 0.57128 0.25282 1.00000
  S2 S 0.25545 0.92045 0.25282 1.00000
  S3 S 0.57128 0.25545 0.25282 1.00000
  S4 S 0.07587 0.42161 0.75236 1.00000
  S5 S 0.75017 0.07587 0.75236 1.00000
  S6 S 0.42161 0.75017 0.75236 1.00000
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