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Te4Ir

Alexandria ALEX

Alex-ID: agm005409391 · Space group: I4/m (#87)

Basic Information

Formula
Te4Ir
Alex-ID
agm005409391
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
151.30
ų
Cell a
6.7301
Å
Cell b
6.7301
Å
Cell c
6.7301
Å
α angle
94.10
°
β angle
94.10
°
γ angle
149.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Ir
Te
4.00 · 80.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
0.1397
eV/atom
Corrected total energy
-20.7292
eV
Raw total energy
-20.7292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Te8Ir3 Te

Computed at

2023-03-17 21:42:20.379898

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: agm005409391).

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 agm005409391
data_agm005409391
_cell_length_a     6.73012
_cell_length_b     6.73012
_cell_length_c     6.73012
_cell_angle_alpha  94.09563
_cell_angle_beta   94.09563
_cell_angle_gamma  148.99889
_cell_volume       151.29713
_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 0.71454 0.40145 0.11599 1.00000
  Te2 Te 0.40145 0.28546 0.68690 1.00000
  Te3 Te 0.28546 0.59855 0.88401 1.00000
  Te4 Te 0.59855 0.71454 0.31310 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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