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CuIBr4

Alexandria ALEX

Alex-ID: agm005759305 · Space group: I-4m2 (#119)

Basic Information

Formula
CuIBr4
Alex-ID
agm005759305
Elements
3
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
537.17
ų
Cell a
7.1799
Å
Cell b
7.1799
Å
Cell c
12.4362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
56.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuIBr4
Cu
2.00 · 16.7%
I
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-26.1802
eV
Raw total energy
-26.1802
eV

Electronic Structure

Indirect band gap
0.3160
eV
Direct band gap
0.3160
eV
DOS at Fermi level
0.4802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2909_spg119

Decomposition

IBr CuBr2 Br

Computed at

2023-07-28 08:33:07.292756

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: agm005759305).

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 agm005759305
data_agm005759305
_cell_length_a     7.17991
_cell_length_b     7.17991
_cell_length_c     12.43621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  56.91825
_cell_volume       537.17367
_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
  Cu1 Cu 0.75048 0.75048 0.00000 1.00000
  Cu2 Cu 0.24952 0.24952 0.50000 1.00000
  I1 I 0.75004 0.24996 0.75000 1.00000
  I2 I 0.24996 0.75004 0.25000 1.00000
  Br1 Br 0.41557 0.89733 0.40778 1.00000
  Br2 Br 0.58443 0.10267 0.90778 1.00000
  Br3 Br 0.89733 0.41557 0.59222 1.00000
  Br4 Br 0.60341 0.08617 0.59099 1.00000
  Br5 Br 0.10267 0.58443 0.09222 1.00000
  Br6 Br 0.91383 0.39659 0.90901 1.00000
  Br7 Br 0.08617 0.60341 0.40901 1.00000
  Br8 Br 0.39659 0.91383 0.09099 1.00000
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