Navigation

HEAS Data Platform · Materials Science Database

Te4IrBr

Alexandria ALEX

Alex-ID: agm005923536 · Space group: P-1 (#2)

Basic Information

Formula
Te4IrBr
Alex-ID
agm005923536
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.06
ų
Cell a
7.5404
Å
Cell b
8.1818
Å
Cell c
6.2648
Å
α angle
87.33
°
β angle
88.79
°
γ angle
84.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4IrBr
Te
8.00 · 66.7%
Ir
2.00 · 16.7%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-46.8720
eV
Raw total energy
-46.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1838
eV
DOS at Fermi level
5.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2765_spg2

Decomposition

Te8Ir3 Te6IrBr3 Te

Computed at

2023-07-27 09:00:26.704132

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: agm005923536).

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 agm005923536
data_agm005923536
_cell_length_a     7.54036
_cell_length_b     8.18177
_cell_length_c     6.26485
_cell_angle_alpha  87.33034
_cell_angle_beta   88.78628
_cell_angle_gamma  84.20718
_cell_volume       384.05618
_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 0.04072 0.31622 0.12907 1.00000
  Te2 Te 0.02201 0.87137 0.22352 1.00000
  Te3 Te 0.46062 0.84619 0.74768 1.00000
  Te4 Te 0.53935 0.15380 0.25232 1.00000
  Te5 Te 0.95925 0.68378 0.87093 1.00000
  Te6 Te 0.51134 0.22148 0.81196 1.00000
  Te7 Te 0.48863 0.77852 0.18804 1.00000
  Te8 Te 0.97796 0.12863 0.77648 1.00000
  Ir1 Ir 0.73495 0.94993 0.97092 1.00000
  Ir2 Ir 0.26503 0.05007 0.02908 1.00000
  Br1 Br 0.25062 0.44378 0.49274 1.00000
  Br2 Br 0.74935 0.55622 0.50727 1.00000
Get direct link