Navigation

HEAS Data Platform · Materials Science Database

Te6AuI12

Alexandria ALEX

Alex-ID: agm006105437 · Space group: R-3 (#148)

Basic Information

Formula
Te6AuI12
Alex-ID
agm006105437
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,476.42
ų
Cell a
13.5567
Å
Cell b
13.5565
Å
Cell c
13.5565
Å
α angle
53.09
°
β angle
53.09
°
γ angle
53.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6AuI12
Te
6.00 · 31.6%
Au
1.00 · 5.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2317
eV/atom
Formation energy
0.1318
eV/atom
Corrected total energy
-38.2253
eV
Raw total energy
-38.2253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.0761
Total magnetisation
1.1634
μB

Additional Information

Prototype ID

AB6C12_337_spg148

Decomposition

Te2AuI TeI4 TeI

Computed at

2023-08-30 04:10:34.767388

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: agm006105437).

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 agm006105437
data_agm006105437
_cell_length_a     13.55669
_cell_length_b     13.55652
_cell_length_c     13.55654
_cell_angle_alpha  53.08858
_cell_angle_beta   53.08892
_cell_angle_gamma  53.08879
_cell_volume       1476.41633
_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 0.32725 0.41924 0.77338 1.00000
  Te2 Te 0.58076 0.22663 0.67275 1.00000
  Te3 Te 0.22662 0.67275 0.58075 1.00000
  Te4 Te 0.67275 0.58076 0.22662 1.00000
  Te5 Te 0.41925 0.77337 0.32725 1.00000
  Te6 Te 0.77338 0.32725 0.41925 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.43242 0.01084 0.25023 1.00000
  I2 I 0.01084 0.25023 0.43242 1.00000
  I3 I 0.25023 0.43242 0.01084 1.00000
  I4 I 0.56758 0.98916 0.74977 1.00000
  I5 I 0.98916 0.74977 0.56758 1.00000
  I6 I 0.74977 0.56758 0.98916 1.00000
  I7 I 0.98610 0.12143 0.75506 1.00000
  I8 I 0.24494 0.01390 0.87857 1.00000
  I9 I 0.87856 0.24494 0.01391 1.00000
  I10 I 0.01390 0.87857 0.24494 1.00000
  I11 I 0.75506 0.98610 0.12143 1.00000
  I12 I 0.12144 0.75506 0.98609 1.00000
Get direct link