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InTeIr

Alexandria ALEX

Alex-ID: agm005689368 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
InTeIr
Alex-ID
agm005689368
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
136.19
ų
Cell a
3.1024
Å
Cell b
7.3720
Å
Cell c
6.5756
Å
α angle
94.31
°
β angle
89.79
°
γ angle
65.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTeIr
In
2.00 · 33.3%
Te
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3243
eV/atom
Formation energy
0.1042
eV/atom
Corrected total energy
-28.9191
eV
Raw total energy
-28.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
3.4462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10048_spg6

Decomposition

Te2Ir In2Ir

Computed at

2023-06-17 17:40:26.104224

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: agm005689368).

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 agm005689368
data_agm005689368
_cell_length_a     3.10240
_cell_length_b     7.37203
_cell_length_c     6.57559
_cell_angle_alpha  94.31365
_cell_angle_beta   89.78831
_cell_angle_gamma  65.34751
_cell_volume       136.19365
_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
  In1 In 0.98130 0.58537 0.55776 1.00000
  In2 In 0.79725 0.26931 0.24808 1.00000
  Te1 Te 0.30587 0.76254 0.06592 1.00000
  Te2 Te 0.47817 0.08771 0.74914 1.00000
  Ir1 Ir 0.65867 0.40815 0.85355 1.00000
  Ir2 Ir 0.15354 0.91317 0.44976 1.00000
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