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Na2Sb2PbAu2

Alexandria ALEX

Alex-ID: agm004552575 · Space group: R-3m (#166)

Basic Information

Formula
Na2Sb2PbAu2
Alex-ID
agm004552575
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.09
ų
Cell a
4.7743
Å
Cell b
4.7743
Å
Cell c
9.6759
Å
α angle
75.72
°
β angle
75.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sb2PbAu2
Na
2.00 · 28.6%
Sb
2.00 · 28.6%
Pb
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.2486
eV/atom
Corrected total energy
-22.8864
eV
Raw total energy
-22.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

NaSbAu Pb

Computed at

2022-06-22 07:53:02.071535

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: agm004552575).

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 agm004552575
data_agm004552575
_cell_length_a     4.77431
_cell_length_b     4.77431
_cell_length_c     9.67586
_cell_angle_alpha  75.71695
_cell_angle_beta   75.71695
_cell_angle_gamma  60.00000
_cell_volume       183.08875
_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 0.13707 0.13707 0.58879 1.00000
  Na2 Na 0.86293 0.86293 0.41121 1.00000
  Sb1 Sb 0.59026 0.59026 0.22923 1.00000
  Sb2 Sb 0.40974 0.40974 0.77077 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.74877 0.74877 0.75369 1.00000
  Au2 Au 0.25123 0.25123 0.24631 1.00000
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