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KNa2TlCl6

Alexandria ALEX

Alex-ID: agm075855865 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KNa2TlCl6
Alex-ID
agm075855865
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
578.17
ų
Cell a
7.1421
Å
Cell b
7.7243
Å
Cell c
12.5884
Å
α angle
90.00
°
β angle
123.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2TlCl6
K
2.00 · 10.0%
Na
4.00 · 20.0%
Tl
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-1.7314
eV/atom
Corrected total energy
-61.8868
eV
Raw total energy
-61.8868
eV

Electronic Structure

Indirect band gap
2.4153
eV
Direct band gap
2.4383
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

KTlCl4 NaCl

Computed at

2025-03-29 13:44:03

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: agm075855865).

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 agm075855865
data_agm075855865
_cell_length_a     7.14209
_cell_length_b     7.72429
_cell_length_c     12.58837
_cell_angle_alpha  90.00000
_cell_angle_beta   123.63940
_cell_angle_gamma  90.00000
_cell_volume       578.17363
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Na1 Na 0.20798 0.95535 0.70965 1.00000
  Na2 Na 0.79202 0.04465 0.29035 1.00000
  Na3 Na 0.79202 0.45535 0.79035 1.00000
  Na4 Na 0.20798 0.54465 0.20965 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.42679 0.87405 0.28415 1.00000
  Cl2 Cl 0.57321 0.12595 0.71585 1.00000
  Cl3 Cl 0.57321 0.37405 0.21585 1.00000
  Cl4 Cl 0.42679 0.62595 0.78415 1.00000
  Cl5 Cl 0.22228 0.26671 0.37892 1.00000
  Cl6 Cl 0.77772 0.73329 0.62108 1.00000
  Cl7 Cl 0.77772 0.76671 0.12108 1.00000
  Cl8 Cl 0.22228 0.23329 0.87892 1.00000
  Cl9 Cl 0.15282 0.83997 0.46785 1.00000
  Cl10 Cl 0.84718 0.16003 0.53215 1.00000
  Cl11 Cl 0.84718 0.33997 0.03215 1.00000
  Cl12 Cl 0.15282 0.66003 0.96785 1.00000
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