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Na2TlF6

Alexandria ALEX

Alex-ID: agm005649388 · Space group: Immm (#71)

Basic Information

Formula
Na2TlF6
Alex-ID
agm005649388
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.59
ų
Cell a
4.0121
Å
Cell b
5.1734
Å
Cell c
6.7943
Å
α angle
112.38
°
β angle
107.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TlF6
Na
2.00 · 22.2%
Tl
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-2.3224
eV/atom
Corrected total energy
-34.4293
eV
Raw total energy
-34.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
4.1358
Total magnetisation
1.0435
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

NaTlF4 NaF3 Na3TlF6

Computed at

2023-07-07 03:38:17.509772

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: agm005649388).

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 agm005649388
data_agm005649388
_cell_length_a     4.01211
_cell_length_b     5.17339
_cell_length_c     6.79431
_cell_angle_alpha  112.37794
_cell_angle_beta   107.15444
_cell_angle_gamma  90.00001
_cell_volume       123.59223
_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 0.33050 0.33025 0.66050 1.00000
  Na2 Na 0.66950 0.66975 0.33950 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.84394 0.08821 0.68754 1.00000
  F2 F 0.15606 0.40067 0.31246 1.00000
  F3 F 0.15606 0.91179 0.31246 1.00000
  F4 F 0.50000 0.24134 1.00000 1.00000
  F5 F 0.84394 0.59933 0.68754 1.00000
  F6 F 0.50000 0.75866 0.00000 1.00000
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