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K3Na8Tl3

Alexandria ALEX

Alex-ID: agm005695428 · Space group: Immm (#71)

Basic Information

Formula
K3Na8Tl3
Alex-ID
agm005695428
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
558.45
ų
Cell a
5.6589
Å
Cell b
10.3702
Å
Cell c
10.3702
Å
α angle
78.75
°
β angle
74.17
°
γ angle
74.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na8Tl3
K
3.00 · 21.4%
Na
8.00 · 57.1%
Tl
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-21.2130
eV
Raw total energy
-21.2130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0690
eV
DOS at Fermi level
6.7102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

KNa2 K18Na46Tl31 Na

Computed at

2023-06-29 10:39:16.651951

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: agm005695428).

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 agm005695428
data_agm005695428
_cell_length_a     5.65889
_cell_length_b     10.37016
_cell_length_c     10.37016
_cell_angle_alpha  78.75350
_cell_angle_beta   74.16637
_cell_angle_gamma  74.16637
_cell_volume       558.45397
_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 0.50000 1.00000
  K2 K 0.79562 0.20438 0.20438 1.00000
  K3 K 0.20438 0.79562 0.79562 1.00000
  Na1 Na 0.62493 0.07872 0.67141 1.00000
  Na2 Na 0.37507 0.92128 0.32859 1.00000
  Na3 Na 0.62493 0.67141 0.07872 1.00000
  Na4 Na 0.37507 0.32859 0.92128 1.00000
  Na5 Na 0.86777 0.77802 0.48644 1.00000
  Na6 Na 0.13223 0.22198 0.51356 1.00000
  Na7 Na 0.86777 0.48644 0.77802 1.00000
  Na8 Na 0.13223 0.51356 0.22198 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.84963 0.15037 1.00000
  Tl3 Tl 1.00000 0.15037 0.84963 1.00000
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