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Cu(I4Br3)2

Alexandria ALEX

Alex-ID: agm071800967 · Space group: P-1 (#2)

Basic Information

Formula
Cu(I4Br3)2
Alex-ID
agm071800967
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
774.35
ų
Cell a
6.1648
Å
Cell b
9.9631
Å
Cell c
14.5628
Å
α angle
105.80
°
β angle
65.04
°
γ angle
102.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(I4Br3)2
Cu
1.00 · 6.7%
I
8.00 · 53.3%
Br
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.0249
eV/atom
Corrected total energy
-26.9710
eV
Raw total energy
-26.9710
eV

Electronic Structure

Indirect band gap
0.1359
eV
Direct band gap
0.2806
eV
DOS at Fermi level
2.8879
Total magnetisation
0.8969
μB

Additional Information

Prototype ID

AB6C8_931_spg1

Decomposition

I2Br CuBr2

Computed at

2024-10-06 12:14:43.628470

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: agm071800967).

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 agm071800967
data_agm071800967
_cell_length_a     6.16481
_cell_length_b     9.96308
_cell_length_c     14.56279
_cell_angle_alpha  105.79598
_cell_angle_beta   65.04294
_cell_angle_gamma  102.85546
_cell_volume       774.34744
_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 0.00000 0.00000 0.00000 1.00000
  I1 I 0.28018 0.93911 0.80539 1.00000
  I2 I 0.71982 0.06089 0.19461 1.00000
  I3 I 0.08995 0.77008 0.20303 1.00000
  I4 I 0.97108 0.70311 0.41039 1.00000
  I5 I 0.33831 0.49487 0.31436 1.00000
  I6 I 0.91005 0.22992 0.79697 1.00000
  I7 I 0.02892 0.29689 0.58961 1.00000
  I8 I 0.66169 0.50513 0.68564 1.00000
  Br1 Br 0.79764 0.17422 0.98467 1.00000
  Br2 Br 0.36501 0.12663 0.49990 1.00000
  Br3 Br 0.95922 0.72302 0.74854 1.00000
  Br4 Br 0.20236 0.82578 0.01533 1.00000
  Br5 Br 0.63499 0.87337 0.50010 1.00000
  Br6 Br 0.04078 0.27698 0.25146 1.00000
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