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K6Cu3(Br2Cl)4

Alexandria ALEX

Alex-ID: agm008705337 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
K6Cu3(Br2Cl)4
Alex-ID
agm008705337
Elements
4
Sites
21
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
712.71
ų
Cell a
16.2418
Å
Cell b
16.2418
Å
Cell c
4.3111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Cu3(Br2Cl)4
K
6.00 · 28.6%
Cu
3.00 · 14.3%
Br
8.00 · 38.1%
Cl
4.00 · 19.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.3013
eV/atom
Corrected total energy
-64.8178
eV
Raw total energy
-64.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0845
eV
DOS at Fermi level
4.3767
Total magnetisation
2.8708
μB

Additional Information

Prototype ID

A3B4C6D8_0_spg38

Decomposition

CuBr2 KBr KCl

Computed at

2024-03-10 09:04:10.714292

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: agm008705337).

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 agm008705337
data_agm008705337
_cell_length_a     16.24183
_cell_length_b     16.24183
_cell_length_c     4.31113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.19367
_cell_volume       712.71229
_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 0.83193 0.67135 0.50000 1.00000
  K2 K 0.16833 0.33290 0.50000 1.00000
  K3 K 0.48932 0.99936 0.50000 1.00000
  K4 K 0.67135 0.83193 0.50000 1.00000
  K5 K 0.99936 0.48932 0.50000 1.00000
  K6 K 0.33290 0.16833 0.50000 1.00000
  Cu1 Cu 0.00232 0.00232 0.00000 1.00000
  Cu2 Cu 0.33136 0.66241 0.00000 1.00000
  Cu3 Cu 0.66241 0.33136 0.00000 1.00000
  Br1 Br 0.55472 0.88843 0.00000 1.00000
  Br2 Br 0.88843 0.55472 0.00000 1.00000
  Br3 Br 0.58577 0.41521 0.00000 1.00000
  Br4 Br 0.92154 0.08214 0.00000 1.00000
  Br5 Br 0.24896 0.74047 0.00000 1.00000
  Br6 Br 0.41521 0.58577 0.00000 1.00000
  Br7 Br 0.74047 0.24896 0.00000 1.00000
  Br8 Br 0.08214 0.92154 0.00000 1.00000
  Cl1 Cl 0.79042 0.79042 0.00000 1.00000
  Cl2 Cl 0.12010 0.44924 0.00000 1.00000
  Cl3 Cl 0.44924 0.12010 0.00000 1.00000
  Cl4 Cl 0.21343 0.21343 0.00000 1.00000
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