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HEAS Data Platform · Materials Science Database

Te2Ir

Alexandria ALEX

Alex-ID: agm005259347 · Space group: Pnma (#62)

Basic Information

Formula
Te2Ir
Alex-ID
agm005259347
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
299.23
ų
Cell a
4.0585
Å
Cell b
5.4435
Å
Cell c
13.5446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Ir
Te
8.00 · 66.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-63.9078
eV
Raw total energy
-63.9078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
4.4273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_170_spg62

Decomposition

Te2Ir

Computed at

2022-12-12 10:06:32.996888

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: agm005259347).

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 agm005259347
data_agm005259347
_cell_length_a     4.05846
_cell_length_b     5.44352
_cell_length_c     13.54462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.23162
_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 0.25000 0.76624 0.94974 1.00000
  Te2 Te 0.25000 0.73376 0.44974 1.00000
  Te3 Te 0.25000 0.29544 0.80766 1.00000
  Te4 Te 0.75000 0.26624 0.55026 1.00000
  Te5 Te 0.75000 0.23376 0.05026 1.00000
  Te6 Te 0.75000 0.70456 0.19234 1.00000
  Te7 Te 0.25000 0.20456 0.30766 1.00000
  Te8 Te 0.75000 0.79544 0.69234 1.00000
  Ir1 Ir 0.75000 0.48371 0.36585 1.00000
  Ir2 Ir 0.75000 0.01629 0.86585 1.00000
  Ir3 Ir 0.25000 0.98371 0.13415 1.00000
  Ir4 Ir 0.25000 0.51629 0.63415 1.00000
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