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Ti3Mn2GaSe8

Alexandria ALEX

Alex-ID: agm011662415 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Mn2GaSe8
Alex-ID
agm011662415
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.81
ų
Cell a
9.6496
Å
Cell b
9.6496
Å
Cell c
10.1876
Å
α angle
83.06
°
β angle
83.06
°
γ angle
21.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Mn2GaSe8
Ti
3.00 · 21.4%
Mn
2.00 · 14.3%
Ga
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.7781
eV/atom
Corrected total energy
-83.8710
eV
Raw total energy
-83.8710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
7.0331
Total magnetisation
7.6797
μB

Additional Information

Prototype ID

AB2C3D8_784_spg12

Decomposition

Ti3MnSe6 MnSe GaSe

Computed at

2024-05-05 23:28:04.303435

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: agm011662415).

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 agm011662415
data_agm011662415
_cell_length_a     9.64957
_cell_length_b     9.64957
_cell_length_c     10.18761
_cell_angle_alpha  83.05897
_cell_angle_beta   83.05897
_cell_angle_gamma  21.15916
_cell_volume       339.81360
_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 0.14797 0.14797 0.99514 1.00000
  Ti2 Ti 0.85203 0.85203 0.00486 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.15323 0.15323 0.28899 1.00000
  Mn2 Mn 0.84677 0.84677 0.71101 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.03985 0.03985 0.16289 1.00000
  Se2 Se 0.37842 0.37842 0.54590 1.00000
  Se3 Se 0.28469 0.28469 0.86525 1.00000
  Se4 Se 0.38241 0.38241 0.16236 1.00000
  Se5 Se 0.61759 0.61759 0.83764 1.00000
  Se6 Se 0.96015 0.96015 0.83711 1.00000
  Se7 Se 0.71531 0.71531 0.13475 1.00000
  Se8 Se 0.62158 0.62158 0.45410 1.00000
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