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InGeTe4Au

Alexandria ALEX

Alex-ID: agm061609342 · Space group: I-4 (#82)

Basic Information

Formula
InGeTe4Au
Alex-ID
agm061609342
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
232.08
ų
Cell a
7.5099
Å
Cell b
7.5099
Å
Cell c
7.5099
Å
α angle
131.58
°
β angle
131.58
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGeTe4Au
In
1.00 · 14.3%
Ge
1.00 · 14.3%
Te
4.00 · 57.1%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-24.3483
eV
Raw total energy
-24.3483
eV

Electronic Structure

Indirect band gap
0.1945
eV
Direct band gap
0.1945
eV
DOS at Fermi level
0.1840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_27_spg82

Decomposition

InTe2Au Te2Au GeTe In7Te10

Computed at

2025-05-02 09:40:02

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: agm061609342).

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 agm061609342
data_agm061609342
_cell_length_a     7.50990
_cell_length_b     7.50990
_cell_length_c     7.50990
_cell_angle_alpha  131.58290
_cell_angle_beta   131.58290
_cell_angle_gamma  70.88860
_cell_volume       232.08264
_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
  In1 In 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.65520 0.08978 0.98315 1.00000
  Te2 Te 0.10663 0.67206 0.01685 1.00000
  Te3 Te 0.32794 0.34480 0.43458 1.00000
  Te4 Te 0.91022 0.89337 0.56542 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
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