K2IBr
Alexandria ALEXAlex-ID: agm070905620 · Space group: P4_332 (#212)
Basic Information
Formula
K2IBr
Alex-ID
agm070905620
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,038.47
ų
Cell a
14.4839
Å
Cell b
14.4839
Å
Cell c
14.4839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2IBr
K
24.00 · 50.0%
I
12.00 · 25.0%
Br
12.00 · 25.0%
Energy & Stability
Energy above hull
0.1274
eV/atom
Formation energy
-1.4877
eV/atom
Corrected total energy
-136.5397
eV
Raw total energy
-136.5397
eV
Electronic Structure
Indirect band gap
3.7591
eV
Direct band gap
3.7638
eV
DOS at Fermi level
0.0000
Total magnetisation
1.8894
μB
Additional Information
Prototype ID
ABC2_11068_spg212
Decomposition
KI KBr
Computed at
2024-08-16 18:37:34.283523
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: agm070905620).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070905620
data_agm070905620
_cell_length_a 14.48388
_cell_length_b 14.48388
_cell_length_c 14.48388
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3038.47122
_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 0.83987 0.91026 0.34277 1.00000
K2 K 0.66013 0.08974 0.84277 1.00000
K3 K 0.16013 0.41026 0.15723 1.00000
K4 K 0.33987 0.58974 0.65723 1.00000
K5 K 0.34277 0.83987 0.91026 1.00000
K6 K 0.84277 0.66013 0.08974 1.00000
K7 K 0.15723 0.16013 0.41026 1.00000
K8 K 0.65723 0.33987 0.58974 1.00000
K9 K 0.91026 0.34277 0.83987 1.00000
K10 K 0.08974 0.84277 0.66013 1.00000
K11 K 0.41026 0.15723 0.16013 1.00000
K12 K 0.58974 0.65723 0.33987 1.00000
K13 K 0.16026 0.58987 0.40723 1.00000
K14 K 0.33974 0.41013 0.90723 1.00000
K15 K 0.66026 0.91013 0.59277 1.00000
K16 K 0.83974 0.08987 0.09277 1.00000
K17 K 0.08987 0.09277 0.83974 1.00000
K18 K 0.91013 0.59277 0.66026 1.00000
K19 K 0.41013 0.90723 0.33974 1.00000
K20 K 0.58987 0.40723 0.16026 1.00000
K21 K 0.59277 0.66026 0.91013 1.00000
K22 K 0.09277 0.83974 0.08987 1.00000
K23 K 0.40723 0.16026 0.58987 1.00000
K24 K 0.90723 0.33974 0.41013 1.00000
I1 I 0.62500 0.19187 0.05813 1.00000
I2 I 0.87500 0.80813 0.55813 1.00000
I3 I 0.37500 0.69187 0.44187 1.00000
I4 I 0.12500 0.30813 0.94187 1.00000
I5 I 0.05813 0.62500 0.19187 1.00000
I6 I 0.55813 0.87500 0.80813 1.00000
I7 I 0.44187 0.37500 0.69187 1.00000
I8 I 0.94187 0.12500 0.30813 1.00000
I9 I 0.19187 0.05813 0.62500 1.00000
I10 I 0.80813 0.55813 0.87500 1.00000
I11 I 0.69187 0.44187 0.37500 1.00000
I12 I 0.30813 0.94187 0.12500 1.00000
Br1 Br 0.62500 0.87230 0.37770 1.00000
Br2 Br 0.87500 0.12770 0.87770 1.00000
Br3 Br 0.37500 0.37230 0.12230 1.00000
Br4 Br 0.12500 0.62770 0.62230 1.00000
Br5 Br 0.37770 0.62500 0.87230 1.00000
Br6 Br 0.87770 0.87500 0.12770 1.00000
Br7 Br 0.12230 0.37500 0.37230 1.00000
Br8 Br 0.62230 0.12500 0.62770 1.00000
Br9 Br 0.87230 0.37770 0.62500 1.00000
Br10 Br 0.12770 0.87770 0.87500 1.00000
Br11 Br 0.37230 0.12230 0.37500 1.00000
Br12 Br 0.62770 0.62230 0.12500 1.00000
