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Na6GaPb2

Alexandria ALEX

Alex-ID: agm003484541 · Space group: R-3m (#166)

Basic Information

Formula
Na6GaPb2
Alex-ID
agm003484541
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.96
ų
Cell a
5.5344
Å
Cell b
5.5344
Å
Cell c
10.7749
Å
α angle
75.12
°
β angle
75.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6GaPb2
Na
6.00 · 66.7%
Ga
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.1115
eV/atom
Corrected total energy
-19.3640
eV
Raw total energy
-19.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_102_spg166

Decomposition

Na5Pb2 Na7Ga13 Na15Pb4

Computed at

2022-02-28 16:21:22.533196

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: agm003484541).

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 agm003484541
data_agm003484541
_cell_length_a     5.53444
_cell_length_b     5.53444
_cell_length_c     10.77489
_cell_angle_alpha  75.11848
_cell_angle_beta   75.11848
_cell_angle_gamma  60.00000
_cell_volume       272.96136
_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 0.57730 0.57730 0.26811 1.00000
  Na2 Na 0.80637 0.80637 0.58090 1.00000
  Na3 Na 0.69807 0.69807 0.90577 1.00000
  Na4 Na 0.19363 0.19363 0.41910 1.00000
  Na5 Na 0.42270 0.42270 0.73189 1.00000
  Na6 Na 0.30193 0.30193 0.09423 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.91140 0.91140 0.26579 1.00000
  Pb2 Pb 0.08860 0.08860 0.73421 1.00000
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