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K5NaTl6

Alexandria ALEX

Alex-ID: agm006136203 · Space group: Cmmm (#65)

Basic Information

Formula
K5NaTl6
Alex-ID
agm006136203
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
483.48
ų
Cell a
12.1409
Å
Cell b
5.2590
Å
Cell c
8.7973
Å
α angle
72.61
°
β angle
82.58
°
γ angle
64.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5NaTl6
Na
1.00 · 8.3%
K
5.00 · 41.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.0400
eV/atom
Corrected total energy
-21.5074
eV
Raw total energy
-21.5074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
5.1051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_170_spg65

Decomposition

K10Tl7 K18Na46Tl31 K8Tl11

Computed at

2023-09-02 05:13:05.376535

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: agm006136203).

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 agm006136203
data_agm006136203
_cell_length_a     12.14088
_cell_length_b     5.25896
_cell_length_c     8.79734
_cell_angle_alpha  72.60876
_cell_angle_beta   82.58482
_cell_angle_gamma  64.41914
_cell_volume       483.47734
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  K1 K 0.50000 0.16778 0.66443 1.00000
  K2 K 0.00000 0.66560 0.66881 1.00000
  K3 K 1.00000 0.33440 0.33119 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.83222 0.33557 1.00000
  Tl1 Tl 0.75494 0.74503 1.00000 1.00000
  Tl2 Tl 0.76476 0.12087 0.22868 1.00000
  Tl3 Tl 0.23524 0.65044 0.22868 1.00000
  Tl4 Tl 0.23524 0.87913 0.77132 1.00000
  Tl5 Tl 0.76476 0.34956 0.77132 1.00000
  Tl6 Tl 0.24506 0.25497 0.00000 1.00000
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