Navigation

HEAS Data Platform · Materials Science Database

TeIr3

Alexandria ALEX

Alex-ID: agm005494776 · Space group: Cmcm (#63)

Basic Information

Formula
TeIr3
Alex-ID
agm005494776
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.90
ų
Cell a
5.5139
Å
Cell b
5.5139
Å
Cell c
4.5487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeIr3
Te
2.00 · 25.0%
Ir
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4715
eV/atom
Formation energy
0.3616
eV/atom
Corrected total energy
-56.5568
eV
Raw total energy
-56.5568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_44_spg11

Decomposition

Te2Ir Ir

Computed at

2023-03-19 04:46:58.027487

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: agm005494776).

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 agm005494776
data_agm005494776
_cell_length_a     5.51390
_cell_length_b     5.51390
_cell_length_c     4.54874
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.72079
_cell_volume       134.90138
_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 0.64278 0.35722 0.75000 1.00000
  Te2 Te 0.35722 0.64278 0.25000 1.00000
  Ir1 Ir 0.20095 0.79905 0.75000 1.00000
  Ir2 Ir 0.79905 0.20095 0.25000 1.00000
  Ir3 Ir 0.72274 0.88045 0.75000 1.00000
  Ir4 Ir 0.27726 0.11955 0.25000 1.00000
  Ir5 Ir 0.88045 0.72274 0.25000 1.00000
  Ir6 Ir 0.11955 0.27726 0.75000 1.00000
Get direct link