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Cu4I2BrO

Alexandria ALEX

Alex-ID: agm004852268 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Cu4I2BrO
Alex-ID
agm004852268
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
349.33
ų
Cell a
6.5160
Å
Cell b
6.7665
Å
Cell c
7.9230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4I2BrO
Cu
8.00 · 50.0%
I
4.00 · 25.0%
Br
2.00 · 12.5%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.2686
eV/atom
Corrected total energy
-57.0405
eV
Raw total energy
-55.6359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.3504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_537_spg31

Decomposition

CuBr CuO Cu Cu3I4

Computed at

2022-07-19 05:33:40.124069

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: agm004852268).

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 agm004852268
data_agm004852268
_cell_length_a     6.51599
_cell_length_b     6.76648
_cell_length_c     7.92297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00046
_cell_volume       349.32652
_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 0.29838 0.15589 0.00000 1.00000
  Cu2 Cu 0.79839 0.84409 0.50000 1.00000
  Cu3 Cu 0.38850 0.09427 0.50000 1.00000
  Cu4 Cu 0.88850 0.90574 0.00000 1.00000
  Cu5 Cu 0.39856 0.70040 0.69916 1.00000
  Cu6 Cu 0.89856 0.29959 0.19916 1.00000
  Cu7 Cu 0.89856 0.29959 0.80084 1.00000
  Cu8 Cu 0.39856 0.70040 0.30084 1.00000
  I1 I 0.50344 0.32692 0.24998 1.00000
  I2 I 0.50344 0.32692 0.75002 1.00000
  I3 I 0.00343 0.67308 0.74999 1.00000
  I4 I 0.00343 0.67308 0.25001 1.00000
  Br1 Br 0.00541 0.15678 0.50000 1.00000
  Br2 Br 0.50541 0.84323 0.00000 1.00000
  O1 O 0.50366 0.83039 0.50000 1.00000
  O2 O 0.00366 0.16962 0.00000 1.00000
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