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Ac3Pb2Au

Alexandria ALEX

Alex-ID: agm003418952 · Space group: C2/c (#15)

Basic Information

Formula
Ac3Pb2Au
Alex-ID
agm003418952
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
427.31
ų
Cell a
6.8798
Å
Cell b
7.7679
Å
Cell c
8.9298
Å
α angle
102.90
°
β angle
112.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pb2Au
Ac
6.00 · 50.0%
Pb
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-51.9983
eV
Raw total energy
-51.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
10.1724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Ac2PbAu2 Ac4Pb3

Computed at

2022-02-12 16:06:03.589837

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: agm003418952).

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 agm003418952
data_agm003418952
_cell_length_a     6.87985
_cell_length_b     7.76792
_cell_length_c     8.92985
_cell_angle_alpha  102.90471
_cell_angle_beta   112.65719
_cell_angle_gamma  90.00000
_cell_volume       427.30937
_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
  Ac1 Ac 0.58802 0.25000 1.00000 1.00000
  Ac2 Ac 0.41198 0.75000 0.00000 1.00000
  Ac3 Ac 0.24956 0.09043 0.31441 1.00000
  Ac4 Ac 0.93515 0.40957 0.68559 1.00000
  Ac5 Ac 0.06485 0.59043 0.31441 1.00000
  Ac6 Ac 0.75044 0.90957 0.68559 1.00000
  Pb1 Pb 0.56812 0.55693 0.34127 1.00000
  Pb2 Pb 0.77315 0.05693 0.34127 1.00000
  Pb3 Pb 0.22685 0.94307 0.65873 1.00000
  Pb4 Pb 0.43188 0.44307 0.65873 1.00000
  Au1 Au 0.91229 0.75000 1.00000 1.00000
  Au2 Au 0.08771 0.25000 0.00000 1.00000
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