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K4BrCl3

Alexandria ALEX

Alex-ID: agm017074147 · Space group: I4/mmm (#139)

Basic Information

Formula
K4BrCl3
Alex-ID
agm017074147
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
269.40
ų
Cell a
7.9058
Å
Cell b
7.9058
Å
Cell c
7.9058
Å
α angle
131.76
°
β angle
131.76
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4BrCl3
K
4.00 · 50.0%
Br
1.00 · 12.5%
Cl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-2.1214
eV/atom
Corrected total energy
-26.8145
eV
Raw total energy
-26.8145
eV

Electronic Structure

Indirect band gap
4.8466
eV
Direct band gap
4.8466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_220_spg8

Decomposition

KBr KCl

Computed at

2024-08-25 00:05:14.604951

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: agm017074147).

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 agm017074147
data_agm017074147
_cell_length_a     7.90577
_cell_length_b     7.90577
_cell_length_c     7.90577
_cell_angle_alpha  131.75541
_cell_angle_beta   131.75541
_cell_angle_gamma  70.61561
_cell_volume       269.39653
_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 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.24224 0.24224 0.00000 1.00000
  K4 K 0.75776 0.75776 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
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