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K3InBr4

Alexandria ALEX

Alex-ID: agm006010217 · Space group: I4/mmm (#139)

Basic Information

Formula
K3InBr4
Alex-ID
agm006010217
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
298.98
ų
Cell a
6.6823
Å
Cell b
6.6823
Å
Cell c
8.1950
Å
α angle
114.06
°
β angle
114.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3InBr4
K
3.00 · 37.5%
Br
4.00 · 50.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4725
eV/atom
Corrected total energy
-24.5480
eV
Raw total energy
-24.5480
eV

Electronic Structure

Indirect band gap
2.9241
eV
Direct band gap
2.9387
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

K3InBr4

Computed at

2023-09-27 03:11:24.292990

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: agm006010217).

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 agm006010217
data_agm006010217
_cell_length_a     6.68228
_cell_length_b     6.68227
_cell_length_c     8.19504
_cell_angle_alpha  114.05959
_cell_angle_beta   114.05961
_cell_angle_gamma  90.00223
_cell_volume       298.98405
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  K3 K 0.25000 0.75000 0.50000 1.00000
  Br1 Br 1.00000 0.50000 1.00000 1.00000
  Br2 Br 0.50000 1.00000 1.00000 1.00000
  Br3 Br 0.25047 0.25047 0.50094 1.00000
  Br4 Br 0.74953 0.74953 0.49906 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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