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Te2IrI

Alexandria ALEX

Alex-ID: agm003149355 · Space group: P2_1/c (#14)

Basic Information

Formula
Te2IrI
Alex-ID
agm003149355
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
533.29
ų
Cell a
17.0076
Å
Cell b
5.6474
Å
Cell c
7.9961
Å
α angle
90.00
°
β angle
136.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2IrI
I
4.00 · 25.0%
Ir
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2933
eV/atom
Formation energy
0.0580
eV/atom
Corrected total energy
-65.8500
eV
Raw total energy
-65.8500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
10.6833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2754_spg14

Decomposition

TeI4 IrI3 Te2Ir

Computed at

2015-09-27 19:17:59

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: agm003149355).

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 agm003149355
data_agm003149355
_cell_length_a     17.00760
_cell_length_b     5.64744
_cell_length_c     7.99613
_cell_angle_alpha  90.00000
_cell_angle_beta   136.02321
_cell_angle_gamma  90.00000
_cell_volume       533.29067
_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
  I1 I 0.23975 0.21208 0.05932 1.00000
  I2 I 0.76025 0.78792 0.94068 1.00000
  I3 I 0.26025 0.71208 0.44068 1.00000
  I4 I 0.73975 0.28792 0.55932 1.00000
  Ir1 Ir 0.59269 0.02743 0.51488 1.00000
  Ir2 Ir 0.40731 0.97257 0.48512 1.00000
  Ir3 Ir 0.90731 0.52743 0.98512 1.00000
  Ir4 Ir 0.09269 0.47257 0.01488 1.00000
  Te1 Te 0.95070 0.81993 0.81013 1.00000
  Te2 Te 0.04930 0.18007 0.18987 1.00000
  Te3 Te 0.54930 0.31993 0.68987 1.00000
  Te4 Te 0.45070 0.68007 0.31013 1.00000
  Te5 Te 0.05448 0.61961 0.45253 1.00000
  Te6 Te 0.94552 0.38039 0.54747 1.00000
  Te7 Te 0.44552 0.11961 0.04747 1.00000
  Te8 Te 0.55448 0.88039 0.95253 1.00000
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