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Ba8Na6Pb

Alexandria ALEX

Alex-ID: agm072271402 · Space group: R-3 (#148)

Basic Information

Formula
Ba8Na6Pb
Alex-ID
agm072271402
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
772.66
ų
Cell a
9.1959
Å
Cell b
9.1959
Å
Cell c
9.1959
Å
α angle
86.17
°
β angle
86.17
°
γ angle
86.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Na6Pb
Ba
8.00 · 53.3%
Na
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-0.0114
eV/atom
Corrected total energy
-27.1749
eV
Raw total energy
-27.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
16.0882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_72_spg148

Decomposition

BaNa Ba2Pb

Computed at

2024-10-06 19:12:17.697867

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: agm072271402).

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 agm072271402
data_agm072271402
_cell_length_a     9.19592
_cell_length_b     9.19592
_cell_length_c     9.19592
_cell_angle_alpha  86.17066
_cell_angle_beta   86.17066
_cell_angle_gamma  86.17066
_cell_volume       772.66499
_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
  Ba1 Ba 0.77850 0.77850 0.77850 1.00000
  Ba2 Ba 0.22150 0.22150 0.22150 1.00000
  Ba3 Ba 0.18923 0.65838 0.92575 1.00000
  Ba4 Ba 0.65838 0.92575 0.18923 1.00000
  Ba5 Ba 0.92575 0.18923 0.65838 1.00000
  Ba6 Ba 0.81077 0.34162 0.07425 1.00000
  Ba7 Ba 0.34162 0.07425 0.81077 1.00000
  Ba8 Ba 0.07425 0.81077 0.34162 1.00000
  Na1 Na 0.77809 0.53727 0.43964 1.00000
  Na2 Na 0.53727 0.43964 0.77809 1.00000
  Na3 Na 0.43964 0.77809 0.53727 1.00000
  Na4 Na 0.22191 0.46273 0.56036 1.00000
  Na5 Na 0.46273 0.56036 0.22191 1.00000
  Na6 Na 0.56036 0.22191 0.46273 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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