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Ti3Ga2(CuTe4)2

Alexandria ALEX

Alex-ID: agm009205705 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Ga2(CuTe4)2
Alex-ID
agm009205705
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.35
ų
Cell a
3.8880
Å
Cell b
7.8724
Å
Cell c
15.0959
Å
α angle
73.94
°
β angle
82.59
°
γ angle
75.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Ga2(CuTe4)2
Ti
3.00 · 20.0%
Ga
2.00 · 13.3%
Cu
2.00 · 13.3%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-68.8206
eV
Raw total energy
-68.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.9777
Total magnetisation
0.8452
μB

Additional Information

Prototype ID

A2B2C3D8_45_spg12

Decomposition

TiTe2 GaTe Cu

Computed at

2024-03-21 19:32:37.201192

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: agm009205705).

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 agm009205705
data_agm009205705
_cell_length_a     3.88801
_cell_length_b     7.87242
_cell_length_c     15.09585
_cell_angle_alpha  73.93821
_cell_angle_beta   82.59146
_cell_angle_gamma  75.69985
_cell_volume       429.34801
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.82795 0.92882 0.41503 1.00000
  Ti3 Ti 0.17205 0.07118 0.58497 1.00000
  Ga1 Ga 0.95518 0.30286 0.78759 1.00000
  Ga2 Ga 0.04482 0.69714 0.21241 1.00000
  Cu1 Cu 0.36125 0.00006 0.27755 1.00000
  Cu2 Cu 0.63875 0.99994 0.72245 1.00000
  Te1 Te 0.85993 0.11088 0.16937 1.00000
  Te2 Te 0.14007 0.88912 0.83063 1.00000
  Te3 Te 0.80238 0.79341 0.60201 1.00000
  Te4 Te 0.19762 0.20659 0.39799 1.00000
  Te5 Te 0.46251 0.68116 0.39332 1.00000
  Te6 Te 0.53749 0.31884 0.60668 1.00000
  Te7 Te 0.60798 0.73221 0.05193 1.00000
  Te8 Te 0.39202 0.26779 0.94807 1.00000
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