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Ti8Ga2Ge

Alexandria ALEX

Alex-ID: agm003518136 · Space group: C2/m (#12)

Basic Information

Formula
Ti8Ga2Ge
Alex-ID
agm003518136
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.85
ų
Cell a
4.3653
Å
Cell b
5.4098
Å
Cell c
8.5640
Å
α angle
104.54
°
β angle
104.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Ga2Ge
Ti
8.00 · 72.7%
Ga
2.00 · 18.2%
Ge
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.2268
eV/atom
Corrected total energy
-76.3307
eV
Raw total energy
-76.3307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.9361
Total magnetisation
-0.0060
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Ti3Ga Ti5Ge3 Ti

Computed at

2022-03-18 10:35:03.277577

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: agm003518136).

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 agm003518136
data_agm003518136
_cell_length_a     4.36525
_cell_length_b     5.40981
_cell_length_c     8.56401
_cell_angle_alpha  104.54414
_cell_angle_beta   104.76532
_cell_angle_gamma  90.00000
_cell_volume       188.85223
_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 0.40854 0.49927 0.81708 1.00000
  Ti2 Ti 0.65607 0.02627 0.31214 1.00000
  Ti3 Ti 0.77015 0.67038 0.54030 1.00000
  Ti4 Ti 0.98176 0.24537 0.96352 1.00000
  Ti5 Ti 0.22985 0.32962 0.45970 1.00000
  Ti6 Ti 0.34393 0.97373 0.68786 1.00000
  Ti7 Ti 0.59146 0.50073 0.18292 1.00000
  Ti8 Ti 0.01824 0.75463 0.03648 1.00000
  Ga1 Ga 0.82329 0.24147 0.64658 1.00000
  Ga2 Ga 0.17671 0.75853 0.35342 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
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