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Na7PbAu5

Alexandria ALEX

Alex-ID: agm003679916 · Space group: Imm2 (#44)

Basic Information

Formula
Na7PbAu5
Alex-ID
agm003679916
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
312.06
ų
Cell a
5.7124
Å
Cell b
7.9241
Å
Cell c
7.9241
Å
α angle
81.87
°
β angle
68.87
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7PbAu5
Na
7.00 · 53.8%
Pb
1.00 · 7.7%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.2359
eV/atom
Corrected total energy
-32.3955
eV
Raw total energy
-32.3955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Na2Au NaPb NaAu

Computed at

2022-04-10 07:18:50.799548

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: agm003679916).

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 agm003679916
data_agm003679916
_cell_length_a     5.71240
_cell_length_b     7.92406
_cell_length_c     7.92406
_cell_angle_alpha  81.87397
_cell_angle_beta   68.87238
_cell_angle_gamma  68.87238
_cell_volume       312.05787
_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 0.77863 0.22137 0.22137 1.00000
  Na2 Na 0.39266 0.60734 0.60734 1.00000
  Na3 Na 0.96870 0.33738 0.72522 1.00000
  Na4 Na 0.96870 0.72522 0.33738 1.00000
  Na5 Na 0.19809 0.30191 0.30191 1.00000
  Na6 Na 0.47913 0.85912 0.18262 1.00000
  Na7 Na 0.47913 0.18262 0.85912 1.00000
  Pb1 Pb 0.09246 0.90754 0.90754 1.00000
  Au1 Au 0.47270 0.01683 0.53298 1.00000
  Au2 Au 0.97749 0.01683 0.53298 1.00000
  Au3 Au 0.47270 0.53298 0.01683 1.00000
  Au4 Au 0.97749 0.53298 0.01683 1.00000
  Au5 Au 0.74214 0.75786 0.75786 1.00000
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