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Al3Ir(IBr)6

Alexandria ALEX

Alex-ID: agm080426746 · Space group: P1 (#1)

Basic Information

Formula
Al3Ir(IBr)6
Alex-ID
agm080426746
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
930.80
ų
Cell a
9.8291
Å
Cell b
9.7275
Å
Cell c
9.7986
Å
α angle
87.83
°
β angle
85.73
°
γ angle
94.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ir(IBr)6
Al
3.00 · 18.8%
Ir
1.00 · 6.3%
I
6.00 · 37.5%
Br
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.6613
eV/atom
Corrected total energy
-50.0170
eV
Raw total energy
-50.0170
eV

Electronic Structure

Indirect band gap
1.9438
eV
Direct band gap
1.9472
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D6_42_spg1

Decomposition

IrI3 AlBr3 AlI3

Computed at

2025-02-22 17:24:18

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: agm080426746).

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 agm080426746
data_agm080426746
_cell_length_a     9.82911
_cell_length_b     9.72749
_cell_length_c     9.79861
_cell_angle_alpha  87.82759
_cell_angle_beta   85.72995
_cell_angle_gamma  94.25548
_cell_volume       930.80468
_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
  Al1 Al 0.50379 0.12514 0.40214 1.00000
  Al2 Al 0.59136 0.51031 0.87152 1.00000
  Al3 Al 0.12198 0.58159 0.50929 1.00000
  Ir1 Ir 0.41615 0.41564 0.58375 1.00000
  I1 I 0.62303 0.74301 0.96686 1.00000
  I2 I 0.68400 0.31027 0.99224 1.00000
  I3 I 0.00030 0.66826 0.71886 1.00000
  I4 I 0.02399 0.61593 0.28477 1.00000
  I5 I 0.73300 0.03636 0.35625 1.00000
  I6 I 0.30008 0.99492 0.31703 1.00000
  Br1 Br 0.36502 0.65520 0.50785 1.00000
  Br2 Br 0.46399 0.16996 0.64484 1.00000
  Br3 Br 0.35077 0.45807 0.83203 1.00000
  Br4 Br 0.49644 0.36991 0.34091 1.00000
  Br5 Br 0.65557 0.50450 0.62650 1.00000
  Br6 Br 0.17053 0.34093 0.54517 1.00000
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