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Te6Ir3I2

Alexandria ALEX

Alex-ID: agm040374192 · Space group: C2/m (#12)

Basic Information

Formula
Te6Ir3I2
Alex-ID
agm040374192
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.56
ų
Cell a
7.0552
Å
Cell b
7.0552
Å
Cell c
8.8316
Å
α angle
97.81
°
β angle
82.19
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6Ir3I2
Te
6.00 · 54.5%
Ir
3.00 · 27.3%
I
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.2020
eV/atom
Corrected total energy
-50.7556
eV
Raw total energy
-50.7556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_72_spg155

Decomposition

TeI4 IrI3 Te2Ir

Computed at

2024-12-06 09:55:46

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: agm040374192).

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 agm040374192
data_agm040374192
_cell_length_a     7.05520
_cell_length_b     7.05520
_cell_length_c     8.83158
_cell_angle_alpha  97.80586
_cell_angle_beta   82.19414
_cell_angle_gamma  60.53029
_cell_volume       368.56415
_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 0.71376 0.95384 0.85398 1.00000
  Te2 Te 0.38590 0.61410 0.84024 1.00000
  Te3 Te 0.04616 0.28624 0.85398 1.00000
  Te4 Te 0.61410 0.38590 0.15976 1.00000
  Te5 Te 0.28624 0.04616 0.14602 1.00000
  Te6 Te 0.95384 0.71376 0.14602 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.66351 0.66351 0.00000 1.00000
  Ir3 Ir 0.33649 0.33649 0.00000 1.00000
  I1 I 0.83456 0.83456 0.50000 1.00000
  I2 I 0.16544 0.16544 0.50000 1.00000
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