TiGa(GeTe2)3

Alexandria ALEX

Alex-ID: agm071481867 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

TiGa(GeTe2)3

Alex-ID

agm071481867

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,605.51

Å³

Cell a

11.7095

Cell b

11.7095

Cell c

11.7095

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TiGa(GeTe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.1082

eV/atom

Formation energy

-0.2007

eV/atom

Corrected total energy

-183.3385

Raw total energy

-183.3385

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.7917

Total magnetisation

-0.0043

μB

Additional Information

Prototype ID

ABC3D6_159_spg212

Decomposition

TiTe2 GaTe GeTe

Computed at

2024-09-10 17:04:20.207785

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: agm071481867).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071481867
data_agm071481867
_cell_length_a     11.70948
_cell_length_b     11.70948
_cell_length_c     11.70948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1605.51037
_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 0.12500 0.12500 0.12500 1.00000
  Ti2 Ti 0.37500 0.87500 0.62500 1.00000
  Ti3 Ti 0.87500 0.62500 0.37500 1.00000
  Ti4 Ti 0.62500 0.37500 0.87500 1.00000
  Ga1 Ga 0.62500 0.62500 0.62500 1.00000
  Ga2 Ga 0.87500 0.37500 0.12500 1.00000
  Ga3 Ga 0.37500 0.12500 0.87500 1.00000
  Ga4 Ga 0.12500 0.87500 0.37500 1.00000
  Ge1 Ge 0.12500 0.64176 0.60824 1.00000
  Ge2 Ge 0.37500 0.35824 0.10824 1.00000
  Ge3 Ge 0.87500 0.14176 0.89176 1.00000
  Ge4 Ge 0.62500 0.85824 0.39176 1.00000
  Ge5 Ge 0.60824 0.12500 0.64176 1.00000
  Ge6 Ge 0.10824 0.37500 0.35824 1.00000
  Ge7 Ge 0.89176 0.87500 0.14176 1.00000
  Ge8 Ge 0.39176 0.62500 0.85824 1.00000
  Ge9 Ge 0.64176 0.60824 0.12500 1.00000
  Ge10 Ge 0.35824 0.10824 0.37500 1.00000
  Ge11 Ge 0.14176 0.89176 0.87500 1.00000
  Ge12 Ge 0.85824 0.39176 0.62500 1.00000
  Te1 Te 0.62591 0.37493 0.11825 1.00000
  Te2 Te 0.87409 0.62507 0.61825 1.00000
  Te3 Te 0.37409 0.87493 0.38175 1.00000
  Te4 Te 0.12591 0.12507 0.88175 1.00000
  Te5 Te 0.11825 0.62591 0.37493 1.00000
  Te6 Te 0.61825 0.87409 0.62507 1.00000
  Te7 Te 0.38175 0.37409 0.87493 1.00000
  Te8 Te 0.88175 0.12591 0.12507 1.00000
  Te9 Te 0.37493 0.11825 0.62591 1.00000
  Te10 Te 0.62507 0.61825 0.87409 1.00000
  Te11 Te 0.87493 0.38175 0.37409 1.00000
  Te12 Te 0.12507 0.88175 0.12591 1.00000
  Te13 Te 0.62493 0.37591 0.63175 1.00000
  Te14 Te 0.87507 0.62409 0.13175 1.00000
  Te15 Te 0.12493 0.12409 0.36825 1.00000
  Te16 Te 0.37507 0.87591 0.86825 1.00000
  Te17 Te 0.87591 0.86825 0.37507 1.00000
  Te18 Te 0.12409 0.36825 0.12493 1.00000
  Te19 Te 0.62409 0.13175 0.87507 1.00000
  Te20 Te 0.37591 0.63175 0.62493 1.00000
  Te21 Te 0.36825 0.12493 0.12409 1.00000
  Te22 Te 0.86825 0.37507 0.87591 1.00000
  Te23 Te 0.63175 0.62493 0.37591 1.00000
  Te24 Te 0.13175 0.87507 0.62409 1.00000

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