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Ti3CrGaTe8

Alexandria ALEX

Alex-ID: agm021850586 · Space group: R3m (#160)

Basic Information

Formula
Ti3CrGaTe8
Alex-ID
agm021850586
Elements
4
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
359.24
ų
Cell a
7.9587
Å
Cell b
7.9587
Å
Cell c
7.9992
Å
α angle
60.18
°
β angle
119.82
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3CrGaTe8
Ti
3.00 · 23.1%
Cr
1.00 · 7.7%
Ga
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.5343
eV/atom
Corrected total energy
-68.4171
eV
Raw total energy
-68.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.5325
Total magnetisation
4.5708
μB

Additional Information

Prototype ID

ABC3D8_8_spg160

Decomposition

Cr2Te3 TiTe2 Cr GaTe

Computed at

2025-04-01 22:31:02

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: agm021850586).

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 agm021850586
data_agm021850586
_cell_length_a     7.95872
_cell_length_b     7.95872
_cell_length_c     7.99920
_cell_angle_alpha  60.18057
_cell_angle_beta   119.81943
_cell_angle_gamma  120.00226
_cell_volume       359.24460
_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 0.39244 0.17722 0.60728 1.00000
  Ti2 Ti 0.82278 0.60756 0.60728 1.00000
  Ti3 Ti 0.39267 0.60733 0.60715 1.00000
  Cr1 Cr 0.38612 0.61388 0.15781 1.00000
  Ga1 Ga 0.00224 0.99776 0.00641 1.00000
  Te1 Te 0.13772 0.86228 0.41223 1.00000
  Te2 Te 0.13972 0.41113 0.86761 1.00000
  Te3 Te 0.58887 0.86028 0.86761 1.00000
  Te4 Te 0.13969 0.86031 0.86785 1.00000
  Te5 Te 0.63182 0.36818 0.89483 1.00000
  Te6 Te 0.62920 0.88931 0.36824 1.00000
  Te7 Te 0.11069 0.37080 0.36824 1.00000
  Te8 Te 0.62899 0.37101 0.36828 1.00000
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