Navigation

HEAS Data Platform · Materials Science Database

GaTe2Au

Alexandria ALEX

Alex-ID: agm003066471 · Space group: Cm (#8)

Basic Information

Formula
GaTe2Au
Alex-ID
agm003066471
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
242.89
ų
Cell a
7.7242
Å
Cell b
7.5377
Å
Cell c
4.4207
Å
α angle
90.01
°
β angle
106.59
°
γ angle
80.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaTe2Au
Te
4.00 · 50.0%
Au
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.1904
eV/atom
Corrected total energy
-26.7031
eV
Raw total energy
-26.7031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
0.9263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1537_spg8

Decomposition

GaTe2Au

Computed at

2015-06-16 22:52:43

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: agm003066471).

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 agm003066471
data_agm003066471
_cell_length_a     7.72424
_cell_length_b     7.53767
_cell_length_c     4.42072
_cell_angle_alpha  90.00863
_cell_angle_beta   106.58543
_cell_angle_gamma  80.36082
_cell_volume       242.88589
_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
  Te1 Te 0.84653 0.24180 0.21341 1.00000
  Te2 Te 0.84709 0.62980 0.71336 1.00000
  Te3 Te 0.35317 0.93757 0.96558 1.00000
  Te4 Te 0.37200 0.44019 0.47464 1.00000
  Au1 Au 0.77846 0.83504 0.17921 1.00000
  Au2 Au 0.81165 0.04829 0.69594 1.00000
  Ga1 Ga 0.21010 0.13728 0.39414 1.00000
  Ga2 Ga 0.20730 0.62245 0.89239 1.00000
Get direct link