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K2Na6Tl

Alexandria ALEX

Alex-ID: agm005653012 · Space group: C2/m (#12)

Basic Information

Formula
K2Na6Tl
Alex-ID
agm005653012
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.30
ų
Cell a
7.6041
Å
Cell b
7.4967
Å
Cell c
7.8137
Å
α angle
78.96
°
β angle
90.00
°
γ angle
120.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na6Tl
K
2.00 · 22.2%
Na
6.00 · 66.7%
Tl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0101
eV/atom
Corrected total energy
-12.5753
eV
Raw total energy
-12.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1846_spg12

Decomposition

KNa2 K18Na46Tl31 Na

Computed at

2023-07-08 19:25:04.170031

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: agm005653012).

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 agm005653012
data_agm005653012
_cell_length_a     7.60406
_cell_length_b     7.49674
_cell_length_c     7.81375
_cell_angle_alpha  78.96366
_cell_angle_beta   90.00000
_cell_angle_gamma  120.47471
_cell_volume       374.30338
_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 0.65285 0.30570 0.13250 1.00000
  K2 K 0.34715 0.69430 0.86750 1.00000
  Na1 Na 0.86856 0.24687 0.67760 1.00000
  Na2 Na 0.87538 0.75076 0.69374 1.00000
  Na3 Na 0.37830 0.24687 0.67760 1.00000
  Na4 Na 0.13144 0.75313 0.32240 1.00000
  Na5 Na 0.12462 0.24924 0.30626 1.00000
  Na6 Na 0.62170 0.75313 0.32240 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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