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Ti3(GaGe)4

Alexandria ALEX

Alex-ID: agm009943032 · Space group: P-1 (#2)

Basic Information

Formula
Ti3(GaGe)4
Alex-ID
agm009943032
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.03
ų
Cell a
2.8401
Å
Cell b
3.8753
Å
Cell c
17.8324
Å
α angle
96.43
°
β angle
90.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(GaGe)4
Ti
3.00 · 27.3%
Ga
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-56.0288
eV
Raw total energy
-56.0288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
4.7375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

TiGa3 Ge TiGe2

Computed at

2024-04-20 10:44:34.677047

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: agm009943032).

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 agm009943032
data_agm009943032
_cell_length_a     2.84014
_cell_length_b     3.87531
_cell_length_c     17.83235
_cell_angle_alpha  96.42534
_cell_angle_beta   90.42709
_cell_angle_gamma  90.00164
_cell_volume       195.03190
_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 0.99234 0.37431 0.74350 1.00000
  Ti2 Ti 0.00766 0.62569 0.25650 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.49624 0.91188 0.82049 1.00000
  Ga2 Ga 0.53524 0.71973 0.43976 1.00000
  Ga3 Ga 0.46476 0.28027 0.56024 1.00000
  Ga4 Ga 0.50376 0.08812 0.17951 1.00000
  Ge1 Ge 0.49599 0.46064 0.92004 1.00000
  Ge2 Ge 0.50401 0.53936 0.07996 1.00000
  Ge3 Ge 0.51244 0.16607 0.33468 1.00000
  Ge4 Ge 0.48756 0.83393 0.66532 1.00000
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