K4Ba2InSb4
Alexandria ALEXAlex-ID: agm020036595 · Space group: P6_3cm (#185)
Basic Information
Formula
K4Ba2InSb4
Alex-ID
agm020036595
Elements
4
Sites
66
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
2,788.62
ų
Cell a
19.6084
Å
Cell b
19.6084
Å
Cell c
8.3748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Ba2InSb4
K
24.00 · 36.4%
Ba
12.00 · 18.2%
In
6.00 · 9.1%
Sb
24.00 · 36.4%
Energy & Stability
Energy above hull
0.0296
eV/atom
Formation energy
-0.6160
eV/atom
Corrected total energy
-205.7387
eV
Raw total energy
-205.7387
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
64.7692
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB2C4D4_12_spg185
Decomposition
K9InSb4 K3InSb2 K3Ba3InSb4 K5Sb4
Computed at
2024-11-15 07:55:50.131271
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: agm020036595).
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 agm020036595
data_agm020036595
_cell_length_a 19.60837
_cell_length_b 19.60837
_cell_length_c 8.37482
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 2788.61784
_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 0.65920 0.47759 0.81017 1.00000
K2 K 0.34080 0.52241 0.31017 1.00000
K3 K 0.13195 0.13195 0.30441 1.00000
K4 K 0.34080 0.81839 0.81017 1.00000
K5 K 0.47759 0.81839 0.31017 1.00000
K6 K 0.86805 0.00000 0.30441 1.00000
K7 K 0.18161 0.65920 0.31017 1.00000
K8 K 0.47759 0.65920 0.81017 1.00000
K9 K 0.00000 0.13195 0.80441 1.00000
K10 K 0.13195 0.00000 0.80441 1.00000
K11 K 0.47056 0.47056 0.61526 1.00000
K12 K 0.18161 0.52241 0.81017 1.00000
K13 K 0.86805 0.86805 0.80441 1.00000
K14 K 0.52944 0.00000 0.61526 1.00000
K15 K 0.52944 0.52944 0.11526 1.00000
K16 K 0.47056 0.00000 0.11526 1.00000
K17 K 0.00000 0.52944 0.61526 1.00000
K18 K 0.65920 0.18161 0.31017 1.00000
K19 K 0.52241 0.18161 0.81017 1.00000
K20 K 0.00000 0.86805 0.30441 1.00000
K21 K 0.81839 0.47759 0.31017 1.00000
K22 K 0.00000 0.47056 0.11526 1.00000
K23 K 0.81839 0.34080 0.81017 1.00000
K24 K 0.52241 0.34080 0.31017 1.00000
Ba1 Ba 0.81743 0.67015 0.12173 1.00000
Ba2 Ba 0.14728 0.81743 0.62173 1.00000
Ba3 Ba 0.14728 0.32985 0.12173 1.00000
Ba4 Ba 0.85272 0.67015 0.62173 1.00000
Ba5 Ba 0.67015 0.85272 0.62173 1.00000
Ba6 Ba 0.32985 0.18257 0.62173 1.00000
Ba7 Ba 0.18257 0.85272 0.12173 1.00000
Ba8 Ba 0.81743 0.14728 0.62173 1.00000
Ba9 Ba 0.32985 0.14728 0.12173 1.00000
Ba10 Ba 0.18257 0.32985 0.62173 1.00000
Ba11 Ba 0.85272 0.18257 0.12173 1.00000
Ba12 Ba 0.67015 0.81743 0.12173 1.00000
In1 In 0.66374 0.66374 0.48899 1.00000
In2 In 0.00000 0.33626 0.48899 1.00000
In3 In 0.00000 0.66374 0.98899 1.00000
In4 In 0.33626 0.33626 0.98899 1.00000
In5 In 0.66374 0.00000 0.98899 1.00000
In6 In 0.33626 0.00000 0.48899 1.00000
Sb1 Sb 0.19207 0.19207 0.89348 1.00000
Sb2 Sb 0.31672 0.00000 0.84039 1.00000
Sb3 Sb 0.14598 0.46944 0.39198 1.00000
Sb4 Sb 0.80793 0.00000 0.89348 1.00000
Sb5 Sb 0.32346 0.85402 0.39198 1.00000
Sb6 Sb 0.53056 0.67654 0.39198 1.00000
Sb7 Sb 0.68328 0.68328 0.84039 1.00000
Sb8 Sb 0.80793 0.80793 0.39348 1.00000
Sb9 Sb 0.00000 0.68328 0.34039 1.00000
Sb10 Sb 0.46944 0.14598 0.39198 1.00000
Sb11 Sb 0.85402 0.32346 0.39198 1.00000
Sb12 Sb 0.32346 0.46944 0.89198 1.00000
Sb13 Sb 0.67654 0.14598 0.89198 1.00000
Sb14 Sb 0.85402 0.53056 0.89198 1.00000
Sb15 Sb 0.19207 0.00000 0.39348 1.00000
Sb16 Sb 0.00000 0.80793 0.89348 1.00000
Sb17 Sb 0.68328 0.00000 0.34039 1.00000
Sb18 Sb 0.00000 0.19207 0.39348 1.00000
Sb19 Sb 0.14598 0.67654 0.89198 1.00000
Sb20 Sb 0.46944 0.32346 0.89198 1.00000
Sb21 Sb 0.00000 0.31672 0.84039 1.00000
Sb22 Sb 0.67654 0.53056 0.39198 1.00000
Sb23 Sb 0.31672 0.31672 0.34039 1.00000
Sb24 Sb 0.53056 0.85402 0.89198 1.00000
