K4Ir2Br10O
Alexandria ALEXAlex-ID: agm020032867 · Space group: Pbca (#61)
Basic Information
Formula
K4Ir2Br10O
Alex-ID
agm020032867
Elements
4
Sites
68
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
2,246.64
ų
Cell a
12.6755
Å
Cell b
13.7691
Å
Cell c
12.8725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Ir2Br10O
K
16.00 · 23.5%
Ir
8.00 · 11.8%
Br
40.00 · 58.8%
O
4.00 · 5.9%
Energy & Stability
Energy above hull
0.0211
eV/atom
Formation energy
-1.0198
eV/atom
Corrected total energy
-244.6185
eV
Raw total energy
-241.8094
eV
Electronic Structure
Indirect band gap
0.7135
eV
Direct band gap
0.7144
eV
DOS at Fermi level
-1.8058
Total magnetisation
7.9912
μB
Additional Information
Prototype ID
AB2C4D10_16_spg61
Decomposition
K2IrBr6 KBr IrO2
Computed at
2025-02-04 04:13:06
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: agm020032867).
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 agm020032867
data_agm020032867
_cell_length_a 12.67552
_cell_length_b 13.76908
_cell_length_c 12.87247
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2246.63576
_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 0.10723 0.12132 0.76052 1.00000
K2 K 0.25816 0.83647 0.97974 1.00000
K3 K 0.10723 0.62132 0.73948 1.00000
K4 K 0.75816 0.16353 0.52026 1.00000
K5 K 0.39277 0.12132 0.26052 1.00000
K6 K 0.25816 0.33647 0.52026 1.00000
K7 K 0.89277 0.87868 0.23948 1.00000
K8 K 0.60723 0.87868 0.73948 1.00000
K9 K 0.39277 0.62132 0.23948 1.00000
K10 K 0.60723 0.37868 0.76052 1.00000
K11 K 0.75816 0.66353 0.97974 1.00000
K12 K 0.24184 0.33647 0.02026 1.00000
K13 K 0.74184 0.16353 0.02026 1.00000
K14 K 0.89277 0.37868 0.26052 1.00000
K15 K 0.24184 0.83647 0.47974 1.00000
K16 K 0.74184 0.66353 0.47974 1.00000
Ir1 Ir 0.43109 0.09712 0.91664 1.00000
Ir2 Ir 0.06891 0.09712 0.41664 1.00000
Ir3 Ir 0.56891 0.90288 0.08336 1.00000
Ir4 Ir 0.06891 0.59712 0.08336 1.00000
Ir5 Ir 0.56891 0.40288 0.41664 1.00000
Ir6 Ir 0.43109 0.59712 0.58336 1.00000
Ir7 Ir 0.93109 0.40288 0.91664 1.00000
Ir8 Ir 0.93109 0.90288 0.58336 1.00000
Br1 Br 0.98799 0.76785 0.46085 1.00000
Br2 Br 0.25939 0.08300 0.01677 1.00000
Br3 Br 0.63518 0.52698 0.28847 1.00000
Br4 Br 0.75939 0.41700 0.01677 1.00000
Br5 Br 0.86482 0.52698 0.78847 1.00000
Br6 Br 0.74061 0.91700 0.98323 1.00000
Br7 Br 0.09606 0.38104 0.80853 1.00000
Br8 Br 0.13518 0.47302 0.21153 1.00000
Br9 Br 0.34749 0.72508 0.69239 1.00000
Br10 Br 0.90394 0.61896 0.19147 1.00000
Br11 Br 0.84749 0.77492 0.69239 1.00000
Br12 Br 0.34749 0.22508 0.80761 1.00000
Br13 Br 0.74061 0.41700 0.51677 1.00000
Br14 Br 0.15251 0.22508 0.30761 1.00000
Br15 Br 0.36482 0.97302 0.78847 1.00000
Br16 Br 0.01201 0.23215 0.53915 1.00000
Br17 Br 0.09606 0.88104 0.69147 1.00000
Br18 Br 0.65251 0.27492 0.30761 1.00000
Br19 Br 0.59606 0.11896 0.80853 1.00000
Br20 Br 0.40394 0.38104 0.30853 1.00000
Br21 Br 0.65251 0.77492 0.19239 1.00000
Br22 Br 0.48799 0.73215 0.46085 1.00000
Br23 Br 0.24061 0.58300 0.98323 1.00000
Br24 Br 0.75939 0.91700 0.48323 1.00000
Br25 Br 0.51201 0.76785 0.96085 1.00000
Br26 Br 0.13518 0.97302 0.28847 1.00000
Br27 Br 0.51201 0.26785 0.53915 1.00000
Br28 Br 0.84749 0.27492 0.80761 1.00000
Br29 Br 0.86482 0.02698 0.71153 1.00000
Br30 Br 0.63518 0.02698 0.21153 1.00000
Br31 Br 0.90394 0.11896 0.30853 1.00000
Br32 Br 0.36482 0.47302 0.71153 1.00000
Br33 Br 0.24061 0.08300 0.51677 1.00000
Br34 Br 0.01201 0.73215 0.96085 1.00000
Br35 Br 0.98799 0.26785 0.03915 1.00000
Br36 Br 0.59606 0.61896 0.69147 1.00000
Br37 Br 0.15251 0.72508 0.19239 1.00000
Br38 Br 0.48799 0.23215 0.03915 1.00000
Br39 Br 0.25939 0.58300 0.48323 1.00000
Br40 Br 0.40394 0.88104 0.19147 1.00000
O1 O 0.00000 0.50000 0.00000 1.00000
O2 O 0.50000 0.00000 0.00000 1.00000
O3 O 0.50000 0.50000 0.50000 1.00000
O4 O 0.00000 0.00000 0.50000 1.00000
