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Ti5(GaGe)2

Alexandria ALEX

Alex-ID: agm003312964 · Space group: Ima2 (#46)

Basic Information

Formula
Ti5(GaGe)2
Alex-ID
agm003312964
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
298.69
ų
Cell a
5.2637
Å
Cell b
7.1403
Å
Cell c
9.1012
Å
α angle
113.10
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(GaGe)2
Ti
10.00 · 55.6%
Ga
4.00 · 22.2%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2613
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-115.6848
eV
Raw total energy
-115.6848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
18.3156
Total magnetisation
-0.0072
μB

Additional Information

Prototype ID

A2B2C5_201_spg46

Decomposition

Ti2Ga3 Ti5Ge3 TiGa

Computed at

2022-01-22 04:16:19.391783

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: agm003312964).

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 agm003312964
data_agm003312964
_cell_length_a     5.26367
_cell_length_b     7.14032
_cell_length_c     9.10123
_cell_angle_alpha  113.09596
_cell_angle_beta   106.80848
_cell_angle_gamma  90.00000
_cell_volume       298.69430
_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 0.28639 0.61805 0.82161 1.00000
  Ti2 Ti 0.71361 0.79645 0.17839 1.00000
  Ti3 Ti 0.03522 0.11805 0.82161 1.00000
  Ti4 Ti 0.96478 0.29645 0.17839 1.00000
  Ti5 Ti 0.25161 0.02469 0.32885 1.00000
  Ti6 Ti 0.74839 0.69583 0.67115 1.00000
  Ti7 Ti 0.57725 0.52469 0.32885 1.00000
  Ti8 Ti 0.42275 0.19583 0.67115 1.00000
  Ti9 Ti 0.14656 0.77826 0.50000 1.00000
  Ti10 Ti 0.85344 0.27826 0.50000 1.00000
  Ga1 Ga 0.16798 0.62534 0.15157 1.00000
  Ga2 Ga 0.83202 0.47377 0.84843 1.00000
  Ga3 Ga 0.48359 0.12534 0.15157 1.00000
  Ga4 Ga 0.51641 0.97377 0.84843 1.00000
  Ge1 Ge 0.00000 0.89970 0.00000 1.00000
  Ge2 Ge 0.50000 0.39970 0.00000 1.00000
  Ge3 Ge 0.31518 0.42391 0.50000 1.00000
  Ge4 Ge 0.68482 0.92391 0.50000 1.00000
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