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K4NaTl2

Alexandria ALEX

Alex-ID: agm096525633 · Space group: Cm (#8)

Basic Information

Formula
K4NaTl2
Alex-ID
agm096525633
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
320.80
ų
Cell a
4.1767
Å
Cell b
8.0737
Å
Cell c
10.1141
Å
α angle
102.69
°
β angle
90.03
°
γ angle
74.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NaTl2
K
4.00 · 57.1%
Na
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0098
eV/atom
Corrected total energy
-10.5289
eV
Raw total energy
-10.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6213_spg8

Decomposition

K10Tl7 K18Na46Tl31 K

Computed at

2025-04-11 09:40:14

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: agm096525633).

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 agm096525633
data_agm096525633
_cell_length_a     4.17667
_cell_length_b     8.07368
_cell_length_c     10.11414
_cell_angle_alpha  102.69217
_cell_angle_beta   90.03096
_cell_angle_gamma  74.99120
_cell_volume       320.80020
_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 0.51695 0.60854 0.20777 1.00000
  K2 K 0.37968 0.88267 0.66619 1.00000
  K3 K 0.76786 0.10717 0.35073 1.00000
  K4 K 0.61000 0.42341 0.78213 1.00000
  Na1 Na 0.24332 0.15744 0.03664 1.00000
  Tl1 Tl 0.91165 0.81946 0.96844 1.00000
  Tl2 Tl 0.07054 0.50128 0.48810 1.00000
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