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K2Na5Tl2Au

Alexandria ALEX

Alex-ID: agm005142188 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K2Na5Tl2Au
Alex-ID
agm005142188
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
686.59
ų
Cell a
3.8296
Å
Cell b
13.3898
Å
Cell c
13.3898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na5Tl2Au
K
4.00 · 20.0%
Na
10.00 · 50.0%
Tl
4.00 · 20.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.0935
eV/atom
Corrected total energy
-35.4885
eV
Raw total energy
-35.4885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

KNa2 K18Na46Tl31 Na2Au K

Computed at

2022-07-15 01:34:12.349957

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: agm005142188).

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 agm005142188
data_agm005142188
_cell_length_a     3.82957
_cell_length_b     13.38980
_cell_length_c     13.38980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       686.59052
_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 0.67118 0.17118 1.00000
  K2 K 0.00000 0.32882 0.82882 1.00000
  K3 K 0.00000 0.17118 0.32882 1.00000
  K4 K 0.00000 0.82882 0.67118 1.00000
  Na1 Na 0.50000 0.17270 0.05636 1.00000
  Na2 Na 0.50000 0.82730 0.94364 1.00000
  Na3 Na 0.50000 0.05636 0.82730 1.00000
  Na4 Na 0.50000 0.67270 0.44364 1.00000
  Na5 Na 0.50000 0.94364 0.17270 1.00000
  Na6 Na 0.50000 0.32730 0.55636 1.00000
  Na7 Na 0.50000 0.55636 0.67270 1.00000
  Na8 Na 0.50000 0.44364 0.32730 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.13670 0.63670 1.00000
  Tl2 Tl 0.00000 0.86330 0.36330 1.00000
  Tl3 Tl 0.00000 0.63670 0.86330 1.00000
  Tl4 Tl 0.00000 0.36330 0.13670 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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