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Ta3Ga8Ge3

Alexandria ALEX

Alex-ID: agm008596456 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Ga8Ge3
Alex-ID
agm008596456
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.26
ų
Cell a
7.3234
Å
Cell b
7.3234
Å
Cell c
6.4928
Å
α angle
119.36
°
β angle
119.36
°
γ angle
83.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ga8Ge3
Ta
3.00 · 21.4%
Ga
8.00 · 57.1%
Ge
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-73.3508
eV
Raw total energy
-73.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_191_spg12

Decomposition

Ta5Ga13 Ge Ga

Computed at

2024-06-24 11:58:48.354446

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: agm008596456).

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 agm008596456
data_agm008596456
_cell_length_a     7.32336
_cell_length_b     7.32336
_cell_length_c     6.49280
_cell_angle_alpha  119.35911
_cell_angle_beta   119.35911
_cell_angle_gamma  83.98939
_cell_volume       260.26269
_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
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.23501 0.23501 0.50940 1.00000
  Ta3 Ta 0.76499 0.76499 0.49060 1.00000
  Ga1 Ga 0.57218 0.10111 0.41625 1.00000
  Ga2 Ga 0.42782 0.89889 0.58375 1.00000
  Ga3 Ga 0.10111 0.57218 0.41625 1.00000
  Ga4 Ga 0.89889 0.42782 0.58375 1.00000
  Ga5 Ga 0.47996 0.74141 0.95760 1.00000
  Ga6 Ga 0.52004 0.25859 0.04240 1.00000
  Ga7 Ga 0.74141 0.47996 0.95760 1.00000
  Ga8 Ga 0.25859 0.52004 0.04240 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.13096 0.86904 0.00000 1.00000
  Ge3 Ge 0.86904 0.13096 0.00000 1.00000
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