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K2Na17Tl3

Alexandria ALEX

Alex-ID: agm005572950 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Na17Tl3
Alex-ID
agm005572950
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
867.07
ų
Cell a
9.5882
Å
Cell b
9.5882
Å
Cell c
9.5882
Å
α angle
83.80
°
β angle
83.80
°
γ angle
83.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na17Tl3
K
2.00 · 9.1%
Na
17.00 · 77.3%
Tl
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
0.0446
eV/atom
Corrected total energy
-30.7466
eV
Raw total energy
-30.7466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
11.3341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

KNa2 K18Na46Tl31 Na

Computed at

2023-06-03 17:45:36.570974

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: agm005572950).

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 agm005572950
data_agm005572950
_cell_length_a     9.58820
_cell_length_b     9.58820
_cell_length_c     9.58821
_cell_angle_alpha  83.80461
_cell_angle_beta   83.80462
_cell_angle_gamma  83.80461
_cell_volume       867.06961
_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 0.33740 0.33740 0.33740 1.00000
  K2 K 0.66260 0.66260 0.66260 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.73977 0.26023 1.00000
  Na5 Na 0.73977 0.26023 1.00000 1.00000
  Na6 Na 0.26023 1.00000 0.73977 1.00000
  Na7 Na 0.26023 0.73977 0.00000 1.00000
  Na8 Na 0.73977 0.00000 0.26023 1.00000
  Na9 Na 1.00000 0.26023 0.73977 1.00000
  Na10 Na 0.19283 0.66376 0.66376 1.00000
  Na11 Na 0.66376 0.66376 0.19283 1.00000
  Na12 Na 0.66376 0.19283 0.66376 1.00000
  Na13 Na 0.80717 0.33624 0.33624 1.00000
  Na14 Na 0.33624 0.33624 0.80717 1.00000
  Na15 Na 0.33624 0.80717 0.33624 1.00000
  Na16 Na 0.10560 0.10560 0.10560 1.00000
  Na17 Na 0.89440 0.89440 0.89440 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
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