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K3HIBr

Alexandria ALEX

Alex-ID: agm005030002 · Space group: C2/m (#12)

Basic Information

Formula
K3HIBr
Alex-ID
agm005030002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.33
ų
Cell a
5.2968
Å
Cell b
9.5399
Å
Cell c
9.2663
Å
α angle
104.00
°
β angle
90.00
°
γ angle
106.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HIBr
K
6.00 · 50.0%
H
2.00 · 16.7%
I
2.00 · 16.7%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-1.1176
eV/atom
Corrected total energy
-32.9494
eV
Raw total energy
-32.9494
eV

Electronic Structure

Indirect band gap
2.8424
eV
Direct band gap
3.2510
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_486_spg12

Decomposition

KH KBr KI

Computed at

2022-07-05 20:30:14.978390

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: agm005030002).

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 agm005030002
data_agm005030002
_cell_length_a     5.29675
_cell_length_b     9.53993
_cell_length_c     9.26630
_cell_angle_alpha  103.99885
_cell_angle_beta   90.00000
_cell_angle_gamma  106.11759
_cell_volume       435.33428
_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 0.84951 0.69903 0.18891 1.00000
  K2 K 0.84484 0.68967 0.66016 1.00000
  K3 K 0.50120 0.00241 0.26864 1.00000
  K4 K 0.15516 0.31033 0.33984 1.00000
  K5 K 0.49880 0.99759 0.73136 1.00000
  K6 K 0.15049 0.30097 0.81109 1.00000
  H1 H 0.00180 0.00359 0.27148 1.00000
  H2 H 0.99820 0.99641 0.72852 1.00000
  I1 I 0.34972 0.69944 0.92505 1.00000
  I2 I 0.65028 0.30056 0.07495 1.00000
  Br1 Br 0.65384 0.30768 0.57531 1.00000
  Br2 Br 0.34616 0.69232 0.42469 1.00000
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