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Na6TlPb8

Alexandria ALEX

Alex-ID: agm072935205 · Space group: R-3 (#148)

Basic Information

Formula
Na6TlPb8
Alex-ID
agm072935205
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.16
ų
Cell a
8.4637
Å
Cell b
8.4637
Å
Cell c
8.4637
Å
α angle
64.85
°
β angle
64.85
°
γ angle
64.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6TlPb8
Na
6.00 · 40.0%
Tl
1.00 · 6.7%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.0478
eV/atom
Corrected total energy
-40.6642
eV
Raw total energy
-40.6642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

NaTlPb2 NaPb3 NaPb

Computed at

2024-10-06 20:08:51.002014

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: agm072935205).

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 agm072935205
data_agm072935205
_cell_length_a     8.46367
_cell_length_b     8.46367
_cell_length_c     8.46367
_cell_angle_alpha  64.84837
_cell_angle_beta   64.84837
_cell_angle_gamma  64.84837
_cell_volume       474.15643
_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 0.12617 0.63096 0.39839 1.00000
  Na2 Na 0.39839 0.12617 0.63096 1.00000
  Na3 Na 0.63096 0.39839 0.12617 1.00000
  Na4 Na 0.87383 0.36904 0.60161 1.00000
  Na5 Na 0.60161 0.87383 0.36904 1.00000
  Na6 Na 0.36904 0.60161 0.87383 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25184 0.25184 0.25184 1.00000
  Pb2 Pb 0.74816 0.74816 0.74816 1.00000
  Pb3 Pb 0.87246 0.11288 0.37759 1.00000
  Pb4 Pb 0.37759 0.87246 0.11288 1.00000
  Pb5 Pb 0.11288 0.37759 0.87246 1.00000
  Pb6 Pb 0.12754 0.88712 0.62241 1.00000
  Pb7 Pb 0.62241 0.12754 0.88712 1.00000
  Pb8 Pb 0.88712 0.62241 0.12754 1.00000
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