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K4(CuBr4)3

Alexandria ALEX

Alex-ID: agm003376941 · Space group: Im-3 (#204)

Basic Information

Formula
K4(CuBr4)3
Alex-ID
agm003376941
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
762.15
ų
Cell a
9.9668
Å
Cell b
9.9668
Å
Cell c
9.9668
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4(CuBr4)3
K
4.00 · 21.1%
Cu
3.00 · 15.8%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.8018
eV/atom
Corrected total energy
-52.1977
eV
Raw total energy
-52.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2416
Total magnetisation
0.9979
μB

Additional Information

Prototype ID

A3B4C12_9_spg204

Decomposition

KBr3 CuBr2 KBr

Computed at

2022-02-09 01:05:46.666608

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: agm003376941).

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 agm003376941
data_agm003376941
_cell_length_a     9.96675
_cell_length_b     9.96675
_cell_length_c     9.96675
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       762.14726
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.64645 0.50121 0.85476 1.00000
  Br2 Br 0.35355 0.49879 0.14524 1.00000
  Br3 Br 0.35355 0.20831 0.85476 1.00000
  Br4 Br 0.50121 0.85476 0.64645 1.00000
  Br5 Br 0.85476 0.35355 0.20831 1.00000
  Br6 Br 0.14524 0.35355 0.49879 1.00000
  Br7 Br 0.20831 0.85476 0.35355 1.00000
  Br8 Br 0.14524 0.64645 0.79169 1.00000
  Br9 Br 0.64645 0.79169 0.14524 1.00000
  Br10 Br 0.49879 0.14524 0.35355 1.00000
  Br11 Br 0.85476 0.64645 0.50121 1.00000
  Br12 Br 0.79169 0.14524 0.64645 1.00000
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