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Ti2V2GaSe8

Alexandria ALEX

Alex-ID: agm011536476 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Ti2V2GaSe8
Alex-ID
agm011536476
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
283.59
ų
Cell a
7.3811
Å
Cell b
7.3811
Å
Cell c
7.3811
Å
α angle
120.34
°
β angle
120.01
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2V2GaSe8
Ti
2.00 · 15.4%
V
2.00 · 15.4%
Ga
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.8932
eV/atom
Corrected total energy
-76.5927
eV
Raw total energy
-76.5927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.4778
Total magnetisation
4.6453
μB

Additional Information

Prototype ID

AB2C2D8_17_spg44

Decomposition

Ti4VSe8 V4GaSe8 TiSe2 GaSe

Computed at

2025-01-16 18:37:17

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: agm011536476).

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 agm011536476
data_agm011536476
_cell_length_a     7.38106
_cell_length_b     7.38106
_cell_length_c     7.38106
_cell_angle_alpha  120.33930
_cell_angle_beta   120.00588
_cell_angle_gamma  89.70157
_cell_volume       283.59313
_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 0.11889 0.39479 0.72410 1.00000
  Ti2 Ti 0.67069 0.39479 0.27590 1.00000
  V1 V 0.10848 0.39401 0.28553 1.00000
  V2 V 0.10848 0.82295 0.71447 1.00000
  Ga1 Ga 0.50419 0.00419 0.50000 1.00000
  Se1 Se 0.87025 0.62256 0.75231 1.00000
  Se2 Se 0.87025 0.11794 0.24769 1.00000
  Se3 Se 0.87045 0.62938 0.24107 1.00000
  Se4 Se 0.38831 0.62938 0.75893 1.00000
  Se5 Se 0.36066 0.12538 0.76472 1.00000
  Se6 Se 0.36066 0.59595 0.23528 1.00000
  Se7 Se 0.35567 0.13441 0.22126 1.00000
  Se8 Se 0.91316 0.13441 0.77874 1.00000
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