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Te2Ir3

Alexandria ALEX

Alex-ID: agm005508109 · Space group: Fdd2 (#43)

Basic Information

Formula
Te2Ir3
Alex-ID
agm005508109
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
184.80
ų
Cell a
7.7988
Å
Cell b
7.3542
Å
Cell c
5.3842
Å
α angle
73.68
°
β angle
64.82
°
γ angle
41.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Ir3
Te
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4167
eV/atom
Formation energy
0.2407
eV/atom
Corrected total energy
-63.3255
eV
Raw total energy
-63.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
7.0311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_593_spg43

Decomposition

Te2Ir Ir

Computed at

2023-03-20 13:23:03.767014

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: agm005508109).

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 agm005508109
data_agm005508109
_cell_length_a     7.79877
_cell_length_b     7.35417
_cell_length_c     5.38417
_cell_angle_alpha  73.68064
_cell_angle_beta   64.82309
_cell_angle_gamma  41.49627
_cell_volume       184.79977
_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 0.20250 0.88189 0.43384 1.00000
  Te2 Te 0.48178 0.43384 0.88189 1.00000
  Te3 Te 0.36811 0.04750 0.76822 1.00000
  Te4 Te 0.81616 0.76822 0.04750 1.00000
  Ir1 Ir 0.77933 0.42159 0.28040 1.00000
  Ir2 Ir 0.51868 0.28040 0.42159 1.00000
  Ir3 Ir 0.82841 0.47067 0.73132 1.00000
  Ir4 Ir 0.96960 0.73132 0.47067 1.00000
  Ir5 Ir 0.01771 0.98229 0.98229 1.00000
  Ir6 Ir 0.26771 0.23229 0.23229 1.00000
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