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Ti2MnSe3S

Alexandria ALEX

Alex-ID: agm011689682 · Space group: Cm (#8)

Basic Information

Formula
Ti2MnSe3S
Alex-ID
agm011689682
Elements
4
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.36
ų
Cell a
7.0074
Å
Cell b
7.0074
Å
Cell c
6.2836
Å
α angle
64.29
°
β angle
115.71
°
γ angle
150.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnSe3S
Ti
2.00 · 28.6%
Mn
1.00 · 14.3%
Se
3.00 · 42.9%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.1316
eV/atom
Corrected total energy
-47.4796
eV
Raw total energy
-46.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
3.2497
Total magnetisation
3.1580
μB

Additional Information

Prototype ID

ABC2D3_82_spg8

Decomposition

MnSe Ti3MnSe6 Ti3S4 Mn

Computed at

2025-04-19 08:13:25

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: agm011689682).

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 agm011689682
data_agm011689682
_cell_length_a     7.00740
_cell_length_b     7.00740
_cell_length_c     6.28358
_cell_angle_alpha  64.28965
_cell_angle_beta   115.71035
_cell_angle_gamma  150.36047
_cell_volume       136.36253
_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 0.24732 0.75268 0.21875 1.00000
  Ti2 Ti 0.74454 0.25546 0.78146 1.00000
  Mn1 Mn 0.00075 0.99925 0.98608 1.00000
  Se1 Se 0.88207 0.11793 0.21896 1.00000
  Se2 Se 0.36622 0.63378 0.69570 1.00000
  Se3 Se 0.62643 0.37357 0.30030 1.00000
  S1 S 0.12481 0.87519 0.79876 1.00000
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