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TeIrBr

Alexandria ALEX

Alex-ID: agm002201688 · Space group: C2/m (#12)

Basic Information

Formula
TeIrBr
Alex-ID
agm002201688
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.16
ų
Cell a
3.8418
Å
Cell b
6.9159
Å
Cell c
7.4166
Å
α angle
115.64
°
β angle
105.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeIrBr
Ir
2.00 · 33.3%
Te
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.2286
eV/atom
Corrected total energy
-28.7227
eV
Raw total energy
-28.7227
eV

Electronic Structure

Indirect band gap
0.8389
eV
Direct band gap
0.8721
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_77_spg12

Decomposition

IrBr3 Te2Ir Ir

Computed at

2018-06-27 01:39:00

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: agm002201688).

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 agm002201688
data_agm002201688
_cell_length_a     3.84184
_cell_length_b     6.91589
_cell_length_c     7.41664
_cell_angle_alpha  115.64184
_cell_angle_beta   105.01564
_cell_angle_gamma  89.99923
_cell_volume       170.15725
_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
  Ir1 Ir 0.25168 0.25600 0.50334 1.00000
  Ir2 Ir 0.74832 0.74400 0.49666 1.00000
  Te1 Te 0.85346 0.51891 0.70688 1.00000
  Te2 Te 0.14654 0.48109 0.29312 1.00000
  Br1 Br 0.35919 0.02542 0.71833 1.00000
  Br2 Br 0.64081 0.97458 0.28167 1.00000
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