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Na4Tl8H

Alexandria ALEX

Alex-ID: agm073034005 · Space group: F-43m (#216)

Basic Information

Formula
Na4Tl8H
Alex-ID
agm073034005
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
387.49
ų
Cell a
8.1833
Å
Cell b
8.1833
Å
Cell c
8.1833
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl8H
Na
4.00 · 30.8%
Tl
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
0.0710
eV/atom
Corrected total energy
-26.5230
eV
Raw total energy
-26.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_328_spg119

Decomposition

NaTl2 Tl NaH

Computed at

2024-10-29 01:57:37

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: agm073034005).

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 agm073034005
data_agm073034005
_cell_length_a     8.18326
_cell_length_b     8.18326
_cell_length_c     8.18326
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       387.49347
_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 0.15011 0.61663 0.61663 1.00000
  Na2 Na 0.61663 0.61663 0.15011 1.00000
  Na3 Na 0.61663 0.15011 0.61663 1.00000
  Na4 Na 0.61663 0.61663 0.61663 1.00000
  Tl1 Tl 0.89140 0.89140 0.32581 1.00000
  Tl2 Tl 0.89140 0.32581 0.89140 1.00000
  Tl3 Tl 0.89140 0.89140 0.89140 1.00000
  Tl4 Tl 0.32581 0.89140 0.89140 1.00000
  Tl5 Tl 0.34902 0.34902 0.95295 1.00000
  Tl6 Tl 0.34902 0.95295 0.34902 1.00000
  Tl7 Tl 0.34902 0.34902 0.34902 1.00000
  Tl8 Tl 0.95295 0.34902 0.34902 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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