Navigation

HEAS Data Platform · Materials Science Database

Ba5Pb5Au2

Alexandria ALEX

Alex-ID: agm005661176 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Pb5Au2
Alex-ID
agm005661176
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
459.29
ų
Cell a
4.8071
Å
Cell b
9.4906
Å
Cell c
10.6848
Å
α angle
88.31
°
β angle
77.00
°
γ angle
75.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Pb5Au2
Ba
5.00 · 41.7%
Pb
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.5159
eV/atom
Corrected total energy
-40.9012
eV
Raw total energy
-40.9012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
10.3757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Ba3Pb5 BaPb BaAu2

Computed at

2023-06-18 20:57:42.993671

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: agm005661176).

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 agm005661176
data_agm005661176
_cell_length_a     4.80709
_cell_length_b     9.49058
_cell_length_c     10.68480
_cell_angle_alpha  88.31275
_cell_angle_beta   77.00006
_cell_angle_gamma  75.32975
_cell_volume       459.28878
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.38429 0.31358 0.91784 1.00000
  Ba3 Ba 0.29933 0.07760 0.32375 1.00000
  Ba4 Ba 0.70067 0.92240 0.67625 1.00000
  Ba5 Ba 0.61571 0.68642 0.08216 1.00000
  Pb1 Pb 0.94182 0.77583 0.34053 1.00000
  Pb2 Pb 0.24447 0.69282 0.81824 1.00000
  Pb3 Pb 0.75553 0.30718 0.18176 1.00000
  Pb4 Pb 0.05818 0.22417 0.65947 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.86145 0.52217 0.75493 1.00000
  Au2 Au 0.13855 0.47783 0.24507 1.00000
Get direct link