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Te2IrI

Alexandria ALEX

Alex-ID: agm003149352 · Space group: I4/mcm (#140)

Basic Information

Formula
Te2IrI
Alex-ID
agm003149352
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
272.64
ų
Cell a
9.5972
Å
Cell b
9.5972
Å
Cell c
7.4037
Å
α angle
49.60
°
β angle
49.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2IrI
I
2.00 · 25.0%
Ir
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3450
eV/atom
Formation energy
0.1097
eV/atom
Corrected total energy
-32.5113
eV
Raw total energy
-32.5113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1387_spg140

Decomposition

TeI4 IrI3 Te2Ir

Computed at

2015-09-26 09:04:47

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: agm003149352).

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 agm003149352
data_agm003149352
_cell_length_a     9.59716
_cell_length_b     9.59716
_cell_length_c     7.40371
_cell_angle_alpha  49.59909
_cell_angle_beta   49.59909
_cell_angle_gamma  90.00000
_cell_volume       272.64092
_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 0.75000 0.75000 0.50000 1.00000
  I2 I 0.25000 0.25000 0.50000 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.84663 0.34663 0.00000 1.00000
  Te2 Te 0.15337 0.65337 0.00000 1.00000
  Te3 Te 0.34663 0.15337 0.00000 1.00000
  Te4 Te 0.65337 0.84663 0.00000 1.00000
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