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TiGaGe

Alexandria ALEX

Alex-ID: agm005678876 · Space group: Cmcm (#63)

Basic Information

Formula
TiGaGe
Alex-ID
agm005678876
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
96.92
ų
Cell a
3.7130
Å
Cell b
3.7085
Å
Cell c
7.2788
Å
α angle
104.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGaGe
Ti
2.00 · 33.3%
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.4424
eV/atom
Corrected total energy
-33.7373
eV
Raw total energy
-33.7373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
3.6863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

Ti5Ge4 TiGa3 TiGe2

Computed at

2023-06-18 13:01:41.186457

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: agm005678876).

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 agm005678876
data_agm005678876
_cell_length_a     3.71296
_cell_length_b     3.70847
_cell_length_c     7.27881
_cell_angle_alpha  104.75842
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       96.91820
_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 0.25000 0.09404 0.18809 1.00000
  Ti2 Ti 0.75000 0.90596 0.81191 1.00000
  Ga1 Ga 0.25000 0.75289 0.50578 1.00000
  Ga2 Ga 0.75000 0.24711 0.49422 1.00000
  Ge1 Ge 0.25000 0.43068 0.86137 1.00000
  Ge2 Ge 0.75000 0.56932 0.13863 1.00000
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