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Ti2Se3

Alexandria ALEX

Alex-ID: agm002244686 · Space group: R-3c (#167)

Basic Information

Formula
Ti2Se3
Alex-ID
agm002244686
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
207.38
ų
Cell a
6.3590
Å
Cell b
6.3590
Å
Cell c
6.9666
Å
α angle
62.85
°
β angle
62.85
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Se3
Se
6.00 · 60.0%
Ti
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-1.1120
eV/atom
Corrected total energy
-63.6432
eV
Raw total energy
-63.6432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.7922
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B3_28_spg15

Decomposition

TiSe2 Ti3Se4

Computed at

2018-07-14 05:53:33

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: agm002244686).

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 agm002244686
data_agm002244686
_cell_length_a     6.35898
_cell_length_b     6.35898
_cell_length_c     6.96661
_cell_angle_alpha  62.85453
_cell_angle_beta   62.85453
_cell_angle_gamma  60.01337
_cell_volume       207.38462
_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
  Se1 Se 0.75004 0.08602 0.74998 1.00000
  Se2 Se 0.08589 0.41411 0.75000 1.00000
  Se3 Se 0.41398 0.74996 0.75002 1.00000
  Se4 Se 0.58601 0.25004 0.24998 1.00000
  Se5 Se 0.91410 0.58590 0.25000 1.00000
  Se6 Se 0.24995 0.91399 0.25002 1.00000
  Ti1 Ti 0.33107 0.33091 0.00664 1.00000
  Ti2 Ti 0.16908 0.16893 0.49336 1.00000
  Ti3 Ti 0.83091 0.83108 0.50664 1.00000
  Ti4 Ti 0.66892 0.66909 0.99336 1.00000
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