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NaSb2Pb

Alexandria ALEX

Alex-ID: agm005677884 · Space group: Pmmm (#47)

Basic Information

Formula
NaSb2Pb
Alex-ID
agm005677884
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
238.42
ų
Cell a
5.2908
Å
Cell b
3.3303
Å
Cell c
13.5310
Å
α angle
89.94
°
β angle
89.98
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSb2Pb
Na
2.00 · 25.0%
Sb
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.1336
eV/atom
Corrected total energy
-27.6132
eV
Raw total energy
-27.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
2.5660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_937_spg47

Decomposition

NaSb Pb Sb

Computed at

2023-07-14 16:17:46.747163

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: agm005677884).

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 agm005677884
data_agm005677884
_cell_length_a     5.29085
_cell_length_b     3.33030
_cell_length_c     13.53099
_cell_angle_alpha  89.94030
_cell_angle_beta   89.98475
_cell_angle_gamma  90.00606
_cell_volume       238.41768
_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 0.15840 0.24758 0.91165 1.00000
  Na2 Na 0.15836 0.23609 0.41177 1.00000
  Sb1 Sb 0.65831 0.73698 0.51993 1.00000
  Sb2 Sb 0.65841 0.74735 0.01993 1.00000
  Sb3 Sb 0.65836 0.73780 0.30356 1.00000
  Sb4 Sb 0.65826 0.74811 0.80357 1.00000
  Pb1 Pb 0.15835 0.74204 0.66170 1.00000
  Pb2 Pb 0.15855 0.74326 0.16168 1.00000
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