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Te3Ir4

Alexandria ALEX

Alex-ID: agm005488331 · Space group: I4/mmm (#139)

Basic Information

Formula
Te3Ir4
Alex-ID
agm005488331
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.76
ų
Cell a
11.8585
Å
Cell b
11.8585
Å
Cell c
11.8585
Å
α angle
162.74
°
β angle
162.74
°
γ angle
24.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Ir4
Te
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5466
eV/atom
Formation energy
0.3581
eV/atom
Corrected total energy
-42.3623
eV
Raw total energy
-42.3623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
7.6891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_129_spg139

Decomposition

Te2Ir Ir

Computed at

2023-03-18 03:01:14.083473

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: agm005488331).

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 agm005488331
data_agm005488331
_cell_length_a     11.85846
_cell_length_b     11.85846
_cell_length_c     11.85846
_cell_angle_alpha  162.74050
_cell_angle_beta   162.74050
_cell_angle_gamma  24.50272
_cell_volume       146.75880
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.67095 0.67095 0.00000 1.00000
  Te3 Te 0.32905 0.32905 0.00000 1.00000
  Ir1 Ir 0.87781 0.87781 0.00000 1.00000
  Ir2 Ir 0.12219 0.12219 0.00000 1.00000
  Ir3 Ir 0.55943 0.55943 0.00000 1.00000
  Ir4 Ir 0.44057 0.44057 0.00000 1.00000
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