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Ti3V2InSe8

Alexandria ALEX

Alex-ID: agm011661355 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ti3V2InSe8
Alex-ID
agm011661355
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
291.84
ų
Cell a
9.4697
Å
Cell b
9.4697
Å
Cell c
9.1461
Å
α angle
76.33
°
β angle
76.33
°
γ angle
21.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3V2InSe8
Ti
3.00 · 21.4%
V
2.00 · 14.3%
In
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.9163
eV/atom
Corrected total energy
-85.4447
eV
Raw total energy
-85.4446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.3619
Total magnetisation
0.8766
μB

Additional Information

Prototype ID

AB2C3D8_103_spg8

Decomposition

Ti4VSe8 V3Se4 Ti3Se4 InSe

Computed at

2024-05-05 22:25:13.929724

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: agm011661355).

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 agm011661355
data_agm011661355
_cell_length_a     9.46966
_cell_length_b     9.46966
_cell_length_c     9.14608
_cell_angle_alpha  76.32817
_cell_angle_beta   76.32817
_cell_angle_gamma  21.50556
_cell_volume       291.83602
_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 0.79266 0.79266 0.84423 1.00000
  Ti2 Ti 0.20901 0.20901 0.15377 1.00000
  Ti3 Ti 0.14565 0.14565 0.50520 1.00000
  V1 V 0.85450 0.85450 0.49234 1.00000
  V2 V 0.49707 0.49707 0.50066 1.00000
  In1 In 0.00108 0.00108 0.00349 1.00000
  Se1 Se 0.58326 0.58326 0.68585 1.00000
  Se2 Se 0.41529 0.41529 0.31565 1.00000
  Se3 Se 0.26099 0.26099 0.65401 1.00000
  Se4 Se 0.74127 0.74127 0.34611 1.00000
  Se5 Se 0.66044 0.66044 0.99825 1.00000
  Se6 Se 0.34013 0.34013 0.00213 1.00000
  Se7 Se 0.92935 0.92935 0.67836 1.00000
  Se8 Se 0.06939 0.06939 0.31994 1.00000
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