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InTe6Au

Alexandria ALEX

Alex-ID: agm003766211 · Space group: P-1 (#2)

Basic Information

Formula
InTe6Au
Alex-ID
agm003766211
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.72
ų
Cell a
7.5207
Å
Cell b
8.3407
Å
Cell c
6.5226
Å
α angle
54.11
°
β angle
55.03
°
γ angle
57.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTe6Au
In
1.00 · 12.5%
Te
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-24.3743
eV
Raw total energy
-24.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.9019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_430_spg2

Decomposition

In2Te5 Te2Au Te

Computed at

2022-04-20 03:17:06.115093

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: agm003766211).

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 agm003766211
data_agm003766211
_cell_length_a     7.52072
_cell_length_b     8.34069
_cell_length_c     6.52257
_cell_angle_alpha  54.10906
_cell_angle_beta   55.03304
_cell_angle_gamma  57.96980
_cell_volume       259.72463
_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 0.50000 1.00000
  Te1 Te 0.02363 0.42173 0.74412 1.00000
  Te2 Te 0.79874 0.03015 0.72978 1.00000
  Te3 Te 0.56233 0.18603 0.27657 1.00000
  Te4 Te 0.20126 0.96985 0.27022 1.00000
  Te5 Te 0.97637 0.57827 0.25588 1.00000
  Te6 Te 0.43767 0.81397 0.72343 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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