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KNa7Tl5

Alexandria ALEX

Alex-ID: agm003679985 · Space group: Imm2 (#44)

Basic Information

Formula
KNa7Tl5
Alex-ID
agm003679985
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
423.77
ų
Cell a
6.6711
Å
Cell b
8.6401
Å
Cell c
8.6401
Å
α angle
80.98
°
β angle
67.29
°
γ angle
67.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa7Tl5
K
1.00 · 7.7%
Na
7.00 · 53.8%
Tl
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.0919
eV/atom
Corrected total energy
-23.3612
eV
Raw total energy
-23.3612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

K18Na46Tl31 Na2Tl NaTl

Computed at

2022-04-10 07:14:02.996213

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: agm003679985).

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 agm003679985
data_agm003679985
_cell_length_a     6.67110
_cell_length_b     8.64015
_cell_length_c     8.64015
_cell_angle_alpha  80.97785
_cell_angle_beta   67.29092
_cell_angle_gamma  67.29092
_cell_volume       423.77196
_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 0.01093 0.98907 0.98907 1.00000
  Na1 Na 0.66261 0.33739 0.33739 1.00000
  Na2 Na 0.33876 0.66124 0.66124 1.00000
  Na3 Na 0.99258 0.35100 0.66385 1.00000
  Na4 Na 0.99258 0.66385 0.35100 1.00000
  Na5 Na 0.27249 0.22751 0.22751 1.00000
  Na6 Na 0.50418 0.78573 0.20591 1.00000
  Na7 Na 0.50418 0.20591 0.78573 1.00000
  Tl1 Tl 0.49360 0.00075 0.50204 1.00000
  Tl2 Tl 0.00361 0.00075 0.50204 1.00000
  Tl3 Tl 0.49360 0.50204 0.00075 1.00000
  Tl4 Tl 0.00361 0.50204 0.00075 1.00000
  Tl5 Tl 0.72727 0.77273 0.77273 1.00000
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