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Ti2V2GaTe8

Alexandria ALEX

Alex-ID: agm011546575 · Space group: Imm2 (#44)

Basic Information

Formula
Ti2V2GaTe8
Alex-ID
agm011546575
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
352.84
ų
Cell a
7.9370
Å
Cell b
7.9370
Å
Cell c
7.9370
Å
α angle
120.40
°
β angle
119.86
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2V2GaTe8
Ti
2.00 · 15.4%
V
2.00 · 15.4%
Ga
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.5036
eV/atom
Corrected total energy
-68.7369
eV
Raw total energy
-68.7369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.8415
Total magnetisation
4.7350
μB

Additional Information

Prototype ID

AB2C2D8_17_spg44

Decomposition

TiV3GaTe8 VTe TiTe2 GaTe

Computed at

2025-01-29 16:47:26

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: agm011546575).

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 agm011546575
data_agm011546575
_cell_length_a     7.93702
_cell_length_b     7.93702
_cell_length_c     7.93702
_cell_angle_alpha  120.39971
_cell_angle_beta   119.86261
_cell_angle_gamma  89.77361
_cell_volume       352.84195
_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 0.17565 0.39597 0.77968 1.00000
  Ti2 Ti 0.61629 0.39597 0.22032 1.00000
  V1 V 0.60700 0.81900 0.21201 1.00000
  V2 V 0.60700 0.39499 0.78799 1.00000
  Ga1 Ga 0.00427 0.00427 0.00000 1.00000
  Te1 Te 0.89558 0.63213 0.26345 1.00000
  Te2 Te 0.36868 0.63213 0.73655 1.00000
  Te3 Te 0.36747 0.10887 0.74141 1.00000
  Te4 Te 0.36747 0.62606 0.25859 1.00000
  Te5 Te 0.41751 0.13617 0.28134 1.00000
  Te6 Te 0.85482 0.13617 0.71866 1.00000
  Te7 Te 0.85938 0.59179 0.73242 1.00000
  Te8 Te 0.85938 0.12696 0.26758 1.00000
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