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Ta6GaGe

Alexandria ALEX

Alex-ID: agm003762098 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
Ta6GaGe
Alex-ID
agm003762098
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
139.51
ų
Cell a
7.3673
Å
Cell b
7.3652
Å
Cell c
5.1887
Å
α angle
44.71
°
β angle
44.78
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6GaGe
Ta
6.00 · 75.0%
Ga
1.00 · 12.5%
Ge
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.1192
eV/atom
Corrected total energy
-79.7164
eV
Raw total energy
-79.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Ta2Ga Ta3Ge Ta

Computed at

2022-04-20 02:14:32.336122

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: agm003762098).

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 agm003762098
data_agm003762098
_cell_length_a     7.36726
_cell_length_b     7.36521
_cell_length_c     5.18865
_cell_angle_alpha  44.70754
_cell_angle_beta   44.77757
_cell_angle_gamma  59.82203
_cell_volume       139.50571
_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 0.00912 0.49905 0.74282 1.00000
  Ta2 Ta 0.74979 0.00369 0.74649 1.00000
  Ta3 Ta 0.49906 0.25057 0.25773 1.00000
  Ta4 Ta 0.25021 0.99631 0.25351 1.00000
  Ta5 Ta 0.99088 0.50095 0.25718 1.00000
  Ta6 Ta 0.50094 0.74943 0.74227 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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