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K12Na2Tl

Alexandria ALEX

Alex-ID: agm005785196 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
K12Na2Tl
Alex-ID
agm005785196
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
2,053.22
ų
Cell a
8.2415
Å
Cell b
8.2415
Å
Cell c
30.2293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Na2Tl
K
24.00 · 80.0%
Na
4.00 · 13.3%
Tl
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
0.0937
eV/atom
Corrected total energy
-33.6487
eV
Raw total energy
-33.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
23.6897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_101_spg125

Decomposition

KNa2 K18Na46Tl31 K

Computed at

2023-07-23 10:37:27.629918

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: agm005785196).

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 agm005785196
data_agm005785196
_cell_length_a     8.24146
_cell_length_b     8.24146
_cell_length_c     30.22928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2053.22319
_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 0.50000 0.50000 0.80803 1.00000
  K2 K 0.00000 0.00000 0.80803 1.00000
  K3 K 0.75001 0.74999 0.92729 1.00000
  K4 K 0.25001 0.75001 0.92729 1.00000
  K5 K 0.00000 0.00000 0.32302 1.00000
  K6 K 0.24999 0.74999 0.07271 1.00000
  K7 K 0.82048 0.32048 0.56742 1.00000
  K8 K 0.50000 0.50000 0.32302 1.00000
  K9 K 0.24999 0.25001 0.92729 1.00000
  K10 K 0.74999 0.75001 0.07271 1.00000
  K11 K 0.32048 0.17952 0.56742 1.00000
  K12 K 0.67952 0.17952 0.43258 1.00000
  K13 K 0.00000 0.00000 0.67698 1.00000
  K14 K 0.17952 0.32048 0.43258 1.00000
  K15 K 0.25001 0.24999 0.07271 1.00000
  K16 K 0.82048 0.67952 0.43258 1.00000
  K17 K 0.67952 0.82048 0.56742 1.00000
  K18 K 0.00000 0.00000 0.19197 1.00000
  K19 K 0.17952 0.67952 0.56742 1.00000
  K20 K 0.50000 0.50000 0.67698 1.00000
  K21 K 0.74999 0.24999 0.92729 1.00000
  K22 K 0.50000 0.50000 0.19197 1.00000
  K23 K 0.32048 0.82048 0.43258 1.00000
  K24 K 0.75001 0.25001 0.07271 1.00000
  Na1 Na 0.50000 0.00000 0.26305 1.00000
  Na2 Na 0.00000 0.50000 0.26305 1.00000
  Na3 Na 0.00000 0.50000 0.73695 1.00000
  Na4 Na 0.50000 0.00000 0.73695 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
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