KNaTl2
Alexandria ALEXAlex-ID: agm071542397 · Space group: P4_332 (#212)
Basic Information
Formula
KNaTl2
Alex-ID
agm071542397
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,650.80
ų
Cell a
11.8186
Å
Cell b
11.8186
Å
Cell c
11.8186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNaTl2
K
12.00 · 25.0%
Na
12.00 · 25.0%
Tl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0555
eV/atom
Formation energy
-0.0695
eV/atom
Corrected total energy
-89.1806
eV
Raw total energy
-89.1806
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6152
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11083_spg212
Decomposition
K18Na46Tl31 K8Tl11 NaTl
Computed at
2024-09-10 08:36:37.810685
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: agm071542397).
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 agm071542397
data_agm071542397
_cell_length_a 11.81857
_cell_length_b 11.81857
_cell_length_c 11.81857
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1650.80197
_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 0.42666 0.42666 0.42666 1.00000
K2 K 0.07334 0.57334 0.92666 1.00000
K3 K 0.57334 0.92666 0.07334 1.00000
K4 K 0.92666 0.07334 0.57334 1.00000
K5 K 0.67666 0.17666 0.32334 1.00000
K6 K 0.82334 0.82334 0.82334 1.00000
K7 K 0.17666 0.32334 0.67666 1.00000
K8 K 0.32334 0.67666 0.17666 1.00000
K9 K 0.62500 0.62500 0.62500 1.00000
K10 K 0.87500 0.37500 0.12500 1.00000
K11 K 0.37500 0.12500 0.87500 1.00000
K12 K 0.12500 0.87500 0.37500 1.00000
Na1 Na 0.62500 0.25105 0.99895 1.00000
Na2 Na 0.87500 0.74895 0.49895 1.00000
Na3 Na 0.37500 0.75105 0.50105 1.00000
Na4 Na 0.12500 0.24895 0.00105 1.00000
Na5 Na 0.99895 0.62500 0.25105 1.00000
Na6 Na 0.49895 0.87500 0.74895 1.00000
Na7 Na 0.50105 0.37500 0.75105 1.00000
Na8 Na 0.00105 0.12500 0.24895 1.00000
Na9 Na 0.25105 0.99895 0.62500 1.00000
Na10 Na 0.74895 0.49895 0.87500 1.00000
Na11 Na 0.75105 0.50105 0.37500 1.00000
Na12 Na 0.24895 0.00105 0.12500 1.00000
Tl1 Tl 0.72548 0.31839 0.60007 1.00000
Tl2 Tl 0.77452 0.68161 0.10007 1.00000
Tl3 Tl 0.27452 0.81839 0.89993 1.00000
Tl4 Tl 0.22548 0.18161 0.39993 1.00000
Tl5 Tl 0.60007 0.72548 0.31839 1.00000
Tl6 Tl 0.10007 0.77452 0.68161 1.00000
Tl7 Tl 0.89993 0.27452 0.81839 1.00000
Tl8 Tl 0.39993 0.22548 0.18161 1.00000
Tl9 Tl 0.31839 0.60007 0.72548 1.00000
Tl10 Tl 0.68161 0.10007 0.77452 1.00000
Tl11 Tl 0.81839 0.89993 0.27452 1.00000
Tl12 Tl 0.18161 0.39993 0.22548 1.00000
Tl13 Tl 0.56839 0.47548 0.14993 1.00000
Tl14 Tl 0.93161 0.52452 0.64993 1.00000
Tl15 Tl 0.06839 0.02452 0.85007 1.00000
Tl16 Tl 0.43161 0.97548 0.35007 1.00000
Tl17 Tl 0.97548 0.35007 0.43161 1.00000
Tl18 Tl 0.02452 0.85007 0.06839 1.00000
Tl19 Tl 0.52452 0.64993 0.93161 1.00000
Tl20 Tl 0.47548 0.14993 0.56839 1.00000
Tl21 Tl 0.85007 0.06839 0.02452 1.00000
Tl22 Tl 0.35007 0.43161 0.97548 1.00000
Tl23 Tl 0.14993 0.56839 0.47548 1.00000
Tl24 Tl 0.64993 0.93161 0.52452 1.00000
