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Ba2Pb12Au7

Alexandria ALEX

Alex-ID: agm005667948 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ba2Pb12Au7
Alex-ID
agm005667948
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
603.43
ų
Cell a
4.6811
Å
Cell b
12.2004
Å
Cell c
12.2004
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pb12Au7
Ba
2.00 · 9.5%
Pb
12.00 · 57.1%
Au
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.2497
eV/atom
Corrected total energy
-76.5308
eV
Raw total energy
-76.5308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

Ba(PbAu)2 Pb2Au Pb

Computed at

2023-06-21 06:07:52.027398

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: agm005667948).

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 agm005667948
data_agm005667948
_cell_length_a     4.68111
_cell_length_b     12.20041
_cell_length_c     12.20041
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       603.43167
_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 0.24885 0.33333 0.66667 1.00000
  Ba2 Ba 0.75115 0.66667 0.33333 1.00000
  Pb1 Pb 0.24522 0.62266 0.05662 1.00000
  Pb2 Pb 0.24522 0.43396 0.37734 1.00000
  Pb3 Pb 0.24522 0.94338 0.56604 1.00000
  Pb4 Pb 0.75478 0.37734 0.94338 1.00000
  Pb5 Pb 0.75478 0.56604 0.62266 1.00000
  Pb6 Pb 0.75478 0.05662 0.43396 1.00000
  Pb7 Pb 0.25059 0.11240 0.25934 1.00000
  Pb8 Pb 0.25059 0.14694 0.88760 1.00000
  Pb9 Pb 0.25059 0.74066 0.85306 1.00000
  Pb10 Pb 0.74941 0.88760 0.74066 1.00000
  Pb11 Pb 0.74941 0.85306 0.11240 1.00000
  Pb12 Pb 0.74941 0.25934 0.14694 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.26556 0.87229 0.29543 1.00000
  Au3 Au 0.26556 0.42314 0.12771 1.00000
  Au4 Au 0.26556 0.70457 0.57686 1.00000
  Au5 Au 0.73444 0.12771 0.70457 1.00000
  Au6 Au 0.73444 0.57686 0.87229 1.00000
  Au7 Au 0.73444 0.29543 0.42314 1.00000
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