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K2NaTl3

Alexandria ALEX

Alex-ID: agm005844587 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2NaTl3
Alex-ID
agm005844587
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.57
ų
Cell a
6.7178
Å
Cell b
6.7178
Å
Cell c
6.7089
Å
α angle
90.34
°
β angle
119.64
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaTl3
K
2.00 · 33.3%
Na
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.1076
eV/atom
Corrected total energy
-11.2676
eV
Raw total energy
-11.2676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
3.1698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

K18Na46Tl31 K8Tl11 NaTl

Computed at

2023-08-22 23:05:25.098514

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: agm005844587).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005844587
data_agm005844587
_cell_length_a     6.71780
_cell_length_b     6.71780
_cell_length_c     6.70888
_cell_angle_alpha  90.34053
_cell_angle_beta   119.64158
_cell_angle_gamma  120.00981
_cell_volume       214.57241
_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 0.76088 0.38004 0.14092 1.00000
  K2 K 0.23912 0.61996 0.85908 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
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