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Te2AuI8

Alexandria ALEX

Alex-ID: agm003515596 · Space group: C2/m (#12)

Basic Information

Formula
Te2AuI8
Alex-ID
agm003515596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
640.45
ų
Cell a
8.7198
Å
Cell b
9.0149
Å
Cell c
9.0149
Å
α angle
64.67
°
β angle
89.22
°
γ angle
89.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2AuI8
Te
2.00 · 18.2%
Au
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-21.8721
eV
Raw total energy
-21.8721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1535
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_538_spg12

Decomposition

TeI4 AuI TeAuI

Computed at

2022-03-18 10:00:31.469678

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: agm003515596).

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 agm003515596
data_agm003515596
_cell_length_a     8.71983
_cell_length_b     9.01490
_cell_length_c     9.01490
_cell_angle_alpha  64.67251
_cell_angle_beta   89.22235
_cell_angle_gamma  89.22235
_cell_volume       640.44692
_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 0.40075 0.20931 0.20931 1.00000
  Te2 Te 0.59925 0.79069 0.79069 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.84280 0.11384 0.71966 1.00000
  I2 I 0.15720 0.28034 0.88616 1.00000
  I3 I 0.69195 0.28152 0.28152 1.00000
  I4 I 0.30805 0.71848 0.71848 1.00000
  I5 I 0.84280 0.71966 0.11384 1.00000
  I6 I 0.15720 0.88616 0.28034 1.00000
  I7 I 0.22378 0.35684 0.35684 1.00000
  I8 I 0.77622 0.64316 0.64316 1.00000
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