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Na4Tl8F

Alexandria ALEX

Alex-ID: agm098011325 · Space group: Cm (#8)

Basic Information

Formula
Na4Tl8F
Alex-ID
agm098011325
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
373.82
ų
Cell a
11.0210
Å
Cell b
11.0210
Å
Cell c
3.5958
Å
α angle
89.69
°
β angle
90.31
°
γ angle
121.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl8F
Na
4.00 · 30.8%
Tl
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.3930
eV/atom
Corrected total energy
-30.7356
eV
Raw total energy
-30.7356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1624_spg1

Decomposition

NaTl2 Tl NaF

Computed at

2025-06-15 11:14:56

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: agm098011325).

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 agm098011325
data_agm098011325
_cell_length_a     11.02097
_cell_length_b     11.02097
_cell_length_c     3.59576
_cell_angle_alpha  89.68637
_cell_angle_beta   90.31363
_cell_angle_gamma  121.13577
_cell_volume       373.82340
_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 0.02207 0.97793 0.01240 1.00000
  Na2 Na 0.01775 0.50563 0.04493 1.00000
  Na3 Na 0.49148 0.50852 0.02955 1.00000
  Na4 Na 0.49437 0.98225 0.04493 1.00000
  Tl1 Tl 0.17354 0.82646 0.49263 1.00000
  Tl2 Tl 0.16357 0.32287 0.45628 1.00000
  Tl3 Tl 0.66333 0.33667 0.10655 1.00000
  Tl4 Tl 0.67713 0.83643 0.45628 1.00000
  Tl5 Tl 0.36506 0.17920 0.57306 1.00000
  Tl6 Tl 0.33493 0.66507 0.61243 1.00000
  Tl7 Tl 0.82080 0.63494 0.57306 1.00000
  Tl8 Tl 0.81452 0.18548 0.58205 1.00000
  F1 F 0.96092 0.03908 0.51088 1.00000
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