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TaGe2Au

Alexandria ALEX

Alex-ID: agm002833166 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TaGe2Au
Alex-ID
agm002833166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
150.28
ų
Cell a
7.1236
Å
Cell b
7.1236
Å
Cell c
5.8432
Å
α angle
52.44
°
β angle
52.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaGe2Au
Ge
4.00 · 50.0%
Au
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5468
eV/atom
Formation energy
0.3763
eV/atom
Corrected total energy
-45.7190
eV
Raw total energy
-45.7190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TaGe2 Au

Computed at

2016-03-17 16:47:06

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: agm002833166).

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 agm002833166
data_agm002833166
_cell_length_a     7.12357
_cell_length_b     7.12357
_cell_length_c     5.84320
_cell_angle_alpha  52.44225
_cell_angle_beta   52.44225
_cell_angle_gamma  90.00000
_cell_volume       150.28089
_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
  Ge1 Ge 0.63560 0.12500 0.25000 1.00000
  Ge2 Ge 0.11440 0.62500 0.25000 1.00000
  Ge3 Ge 0.37500 0.36440 0.75000 1.00000
  Ge4 Ge 0.87500 0.88560 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
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