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Na8Tl6Ge

Alexandria ALEX

Alex-ID: agm072147295 · Space group: R-3 (#148)

Basic Information

Formula
Na8Tl6Ge
Alex-ID
agm072147295
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
482.57
ų
Cell a
7.8503
Å
Cell b
7.8503
Å
Cell c
7.8503
Å
α angle
87.62
°
β angle
87.62
°
γ angle
87.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Tl6Ge
Na
8.00 · 53.3%
Tl
6.00 · 40.0%
Ge
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.0373
eV/atom
Corrected total energy
-29.9274
eV
Raw total energy
-29.9274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Na2Tl NaTl NaGe

Computed at

2024-10-06 19:52:44.679496

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: agm072147295).

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 agm072147295
data_agm072147295
_cell_length_a     7.85027
_cell_length_b     7.85027
_cell_length_c     7.85027
_cell_angle_alpha  87.62348
_cell_angle_beta   87.62348
_cell_angle_gamma  87.62348
_cell_volume       482.57100
_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 0.78793 0.78793 0.78793 1.00000
  Na2 Na 0.21207 0.21207 0.21207 1.00000
  Na3 Na 0.19019 0.67987 0.90480 1.00000
  Na4 Na 0.67987 0.90480 0.19019 1.00000
  Na5 Na 0.90480 0.19019 0.67987 1.00000
  Na6 Na 0.80981 0.32013 0.09520 1.00000
  Na7 Na 0.32013 0.09520 0.80981 1.00000
  Na8 Na 0.09520 0.80981 0.32013 1.00000
  Tl1 Tl 0.79507 0.53783 0.45435 1.00000
  Tl2 Tl 0.53783 0.45435 0.79507 1.00000
  Tl3 Tl 0.45435 0.79507 0.53783 1.00000
  Tl4 Tl 0.20493 0.46217 0.54565 1.00000
  Tl5 Tl 0.46217 0.54565 0.20493 1.00000
  Tl6 Tl 0.54565 0.20493 0.46217 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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