K6Na3InAg2
Alexandria ALEXAlex-ID: agm071162014 · Space group: P4_332 (#212)
Basic Information
Formula
K6Na3InAg2
Alex-ID
agm071162014
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,060.96
ų
Cell a
12.7259
Å
Cell b
12.7259
Å
Cell c
12.7259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Na3InAg2
K
24.00 · 50.0%
Na
12.00 · 25.0%
In
4.00 · 8.3%
Ag
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0918
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-74.1762
eV
Raw total energy
-74.1762
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2068
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_648_spg212
Decomposition
KNa2 Na3In2Ag NaAg2 K
Computed at
2024-08-07 09:39:17.314319
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: agm071162014).
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 agm071162014
data_agm071162014
_cell_length_a 12.72594
_cell_length_b 12.72594
_cell_length_c 12.72594
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2060.96005
_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 0.52662 0.69551 0.41471 1.00000
K2 K 0.97338 0.30449 0.91471 1.00000
K3 K 0.47339 0.19551 0.08529 1.00000
K4 K 0.02661 0.80449 0.58529 1.00000
K5 K 0.41471 0.52662 0.69551 1.00000
K6 K 0.91471 0.97338 0.30449 1.00000
K7 K 0.08529 0.47339 0.19551 1.00000
K8 K 0.58529 0.02661 0.80449 1.00000
K9 K 0.69551 0.41471 0.52662 1.00000
K10 K 0.30449 0.91471 0.97338 1.00000
K11 K 0.19551 0.08529 0.47339 1.00000
K12 K 0.80449 0.58529 0.02661 1.00000
K13 K 0.94551 0.27661 0.33529 1.00000
K14 K 0.55449 0.72338 0.83529 1.00000
K15 K 0.44551 0.22339 0.66471 1.00000
K16 K 0.05449 0.77662 0.16471 1.00000
K17 K 0.77662 0.16471 0.05449 1.00000
K18 K 0.22339 0.66471 0.44551 1.00000
K19 K 0.72338 0.83529 0.55449 1.00000
K20 K 0.27661 0.33529 0.94551 1.00000
K21 K 0.66471 0.44551 0.22339 1.00000
K22 K 0.16471 0.05449 0.77662 1.00000
K23 K 0.33529 0.94551 0.27661 1.00000
K24 K 0.83529 0.55449 0.72338 1.00000
Na1 Na 0.12500 0.52937 0.72063 1.00000
Na2 Na 0.37500 0.47063 0.22063 1.00000
Na3 Na 0.87500 0.02937 0.77937 1.00000
Na4 Na 0.62500 0.97063 0.27937 1.00000
Na5 Na 0.72063 0.12500 0.52937 1.00000
Na6 Na 0.22063 0.37500 0.47063 1.00000
Na7 Na 0.77937 0.87500 0.02937 1.00000
Na8 Na 0.27937 0.62500 0.97063 1.00000
Na9 Na 0.52937 0.72063 0.12500 1.00000
Na10 Na 0.47063 0.22063 0.37500 1.00000
Na11 Na 0.02937 0.77937 0.87500 1.00000
Na12 Na 0.97063 0.27937 0.62500 1.00000
In1 In 0.12500 0.12500 0.12500 1.00000
In2 In 0.37500 0.87500 0.62500 1.00000
In3 In 0.87500 0.62500 0.37500 1.00000
In4 In 0.62500 0.37500 0.87500 1.00000
Ag1 Ag 0.25208 0.25208 0.25208 1.00000
Ag2 Ag 0.24792 0.74792 0.75208 1.00000
Ag3 Ag 0.74792 0.75208 0.24792 1.00000
Ag4 Ag 0.75208 0.24792 0.74792 1.00000
Ag5 Ag 0.50208 0.00208 0.49792 1.00000
Ag6 Ag 0.99792 0.99792 0.99792 1.00000
Ag7 Ag 0.00208 0.49792 0.50208 1.00000
Ag8 Ag 0.49792 0.50208 0.00208 1.00000
