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K2NaTlF4

Alexandria ALEX

Alex-ID: agm004776582 · Space group: Cmcm (#63)

Basic Information

Formula
K2NaTlF4
Alex-ID
agm004776582
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.68
ų
Cell a
3.8197
Å
Cell b
6.7008
Å
Cell c
13.0711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaTlF4
K
4.00 · 25.0%
Na
2.00 · 12.5%
Tl
2.00 · 12.5%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-2.6434
eV/atom
Corrected total energy
-65.4375
eV
Raw total energy
-65.4375
eV

Electronic Structure

Indirect band gap
4.5293
eV
Direct band gap
4.6424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

KF NaF TlF

Computed at

2022-07-14 08:43:07.952343

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: agm004776582).

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 agm004776582
data_agm004776582
_cell_length_a     3.81970
_cell_length_b     6.70084
_cell_length_c     13.07106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.55982
_cell_volume       320.67953
_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 0.37065 0.74130 0.53960 1.00000
  K2 K 0.62935 0.25870 0.03960 1.00000
  K3 K 0.62935 0.25870 0.46040 1.00000
  K4 K 0.37065 0.74130 0.96040 1.00000
  Na1 Na 0.86130 0.72260 0.75000 1.00000
  Na2 Na 0.13870 0.27740 0.25000 1.00000
  Tl1 Tl 0.12693 0.25385 0.75000 1.00000
  Tl2 Tl 0.87307 0.74615 0.25000 1.00000
  F1 F 0.25723 0.51445 0.12785 1.00000
  F2 F 0.74277 0.48555 0.62785 1.00000
  F3 F 0.74277 0.48555 0.87215 1.00000
  F4 F 0.25723 0.51445 0.37215 1.00000
  F5 F 0.00000 0.00000 0.50000 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.44606 0.89213 0.75000 1.00000
  F8 F 0.55394 0.10787 0.25000 1.00000
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