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Te(AuI3)2

Alexandria ALEX

Alex-ID: agm005688903 · Space group: C2/c (#15)

Basic Information

Formula
Te(AuI3)2
Alex-ID
agm005688903
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
935.62
ų
Cell a
7.4913
Å
Cell b
11.2435
Å
Cell c
11.2435
Å
α angle
92.36
°
β angle
95.93
°
γ angle
95.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(AuI3)2
Te
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-39.3047
eV
Raw total energy
-39.3047
eV

Electronic Structure

Indirect band gap
1.2932
eV
Direct band gap
1.3081
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_848_spg15

Decomposition

TeI4 AuI

Computed at

2023-07-09 19:31:09.004726

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: agm005688903).

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 agm005688903
data_agm005688903
_cell_length_a     7.49134
_cell_length_b     11.24353
_cell_length_c     11.24353
_cell_angle_alpha  92.35936
_cell_angle_beta   95.93478
_cell_angle_gamma  95.93478
_cell_volume       935.62079
_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 0.25000 0.91980 0.08020 1.00000
  Te2 Te 0.75000 0.08020 0.91980 1.00000
  Au1 Au 0.21213 0.40072 0.39955 1.00000
  Au2 Au 0.28787 0.60045 0.59928 1.00000
  Au3 Au 0.78787 0.59928 0.60045 1.00000
  Au4 Au 0.71213 0.39955 0.40072 1.00000
  I1 I 0.45728 0.27802 0.49987 1.00000
  I2 I 0.04272 0.50013 0.72198 1.00000
  I3 I 0.54272 0.72198 0.50013 1.00000
  I4 I 0.95728 0.49987 0.27802 1.00000
  I5 I 0.86653 0.08510 0.69036 1.00000
  I6 I 0.63347 0.30964 0.91490 1.00000
  I7 I 0.13347 0.91490 0.30964 1.00000
  I8 I 0.36653 0.69036 0.08510 1.00000
  I9 I 0.10744 0.17771 0.04960 1.00000
  I10 I 0.39256 0.95040 0.82229 1.00000
  I11 I 0.89256 0.82229 0.95040 1.00000
  I12 I 0.60744 0.04960 0.17771 1.00000
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