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In6TeAu2

Alexandria ALEX

Alex-ID: agm097604462 · Space group: P1 (#1)

Basic Information

Formula
In6TeAu2
Alex-ID
agm097604462
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.73
ų
Cell a
5.3781
Å
Cell b
5.2164
Å
Cell c
9.3347
Å
α angle
88.11
°
β angle
85.22
°
γ angle
84.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6TeAu2
In
6.00 · 66.7%
Te
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.0463
eV/atom
Corrected total energy
-26.7312
eV
Raw total energy
-26.7312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1886
eV
DOS at Fermi level
2.8891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3039_spg2

Decomposition

InTe In2Au In

Computed at

2025-04-07 00:40:40

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: agm097604462).

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 agm097604462
data_agm097604462
_cell_length_a     5.37813
_cell_length_b     5.21643
_cell_length_c     9.33475
_cell_angle_alpha  88.10572
_cell_angle_beta   85.21622
_cell_angle_gamma  84.59270
_cell_volume       259.72568
_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 0.55224 0.42163 0.08615 1.00000
  In2 In 0.47404 0.61443 0.48657 1.00000
  In3 In 0.24905 0.95455 0.79419 1.00000
  In4 In 0.31320 0.92818 0.20108 1.00000
  In5 In 0.78819 0.09248 0.57969 1.00000
  In6 In 0.97729 0.49155 0.30731 1.00000
  Te1 Te 0.79199 0.58898 0.79144 1.00000
  Au1 Au 0.06533 0.27454 0.02096 1.00000
  Au2 Au 0.28867 0.13367 0.48261 1.00000
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