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Ti2Mn3SnSe8

Alexandria ALEX

Alex-ID: agm011661270 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Mn3SnSe8
Alex-ID
agm011661270
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.10
ų
Cell a
9.7317
Å
Cell b
9.7317
Å
Cell c
8.8303
Å
α angle
75.79
°
β angle
75.79
°
γ angle
21.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn3SnSe8
Ti
2.00 · 14.3%
Mn
3.00 · 21.4%
Sn
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.6454
eV/atom
Corrected total energy
-84.2611
eV
Raw total energy
-84.2611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
9.6204
Total magnetisation
11.4227
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Ti3MnSe6 MnSe MnSe2 SnSe

Computed at

2024-04-11 02:23:31.786460

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: agm011661270).

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 agm011661270
data_agm011661270
_cell_length_a     9.73171
_cell_length_b     9.73171
_cell_length_c     8.83028
_cell_angle_alpha  75.78534
_cell_angle_beta   75.78534
_cell_angle_gamma  21.29657
_cell_volume       294.10014
_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 0.20634 0.20634 0.65578 1.00000
  Ti2 Ti 0.79366 0.79366 0.34422 1.00000
  Mn1 Mn 0.15457 0.15457 0.01058 1.00000
  Mn2 Mn 0.84543 0.84543 0.98942 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.07144 0.07144 0.82408 1.00000
  Se2 Se 0.33809 0.33809 0.50541 1.00000
  Se3 Se 0.26117 0.26117 0.15788 1.00000
  Se4 Se 0.41791 0.41791 0.81902 1.00000
  Se5 Se 0.58209 0.58209 0.18098 1.00000
  Se6 Se 0.92856 0.92856 0.17592 1.00000
  Se7 Se 0.73883 0.73883 0.84212 1.00000
  Se8 Se 0.66191 0.66191 0.49459 1.00000
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