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Ac2Pb3Au5

Alexandria ALEX

Alex-ID: agm003346629 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ac2Pb3Au5
Alex-ID
agm003346629
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
537.40
ų
Cell a
6.8935
Å
Cell b
9.5139
Å
Cell c
9.5139
Å
α angle
75.82
°
β angle
68.76
°
γ angle
68.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pb3Au5
Ac
4.00 · 20.0%
Pb
6.00 · 30.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.4251
eV/atom
Corrected total energy
-79.9595
eV
Raw total energy
-79.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
11.1017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

AcPbAu2 AcAu3 Pb

Computed at

2022-01-30 08:38:02.452238

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: agm003346629).

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 agm003346629
data_agm003346629
_cell_length_a     6.89348
_cell_length_b     9.51393
_cell_length_c     9.51393
_cell_angle_alpha  75.82070
_cell_angle_beta   68.75950
_cell_angle_gamma  68.75950
_cell_volume       537.40378
_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 0.12773 0.60105 0.14348 1.00000
  Ac2 Ac 0.62773 0.14348 0.60105 1.00000
  Ac3 Ac 0.87227 0.39895 0.85652 1.00000
  Ac4 Ac 0.37227 0.85652 0.39895 1.00000
  Pb1 Pb 0.36453 0.51871 0.75222 1.00000
  Pb2 Pb 0.86453 0.75222 0.51871 1.00000
  Pb3 Pb 0.63547 0.48129 0.24778 1.00000
  Pb4 Pb 0.13547 0.24778 0.48129 1.00000
  Pb5 Pb 0.25000 0.00000 0.00000 1.00000
  Pb6 Pb 0.75000 0.00000 0.00000 1.00000
  Au1 Au 0.37906 0.27071 0.97118 1.00000
  Au2 Au 0.87906 0.97118 0.27071 1.00000
  Au3 Au 0.62094 0.72929 0.02882 1.00000
  Au4 Au 0.12094 0.02882 0.72929 1.00000
  Au5 Au 0.47790 0.77210 0.77210 1.00000
  Au6 Au 0.52210 0.22790 0.22790 1.00000
  Au7 Au 0.75000 0.50000 0.50000 1.00000
  Au8 Au 0.25000 0.50000 0.50000 1.00000
  Au9 Au 0.02210 0.22790 0.22790 1.00000
  Au10 Au 0.97790 0.77210 0.77210 1.00000
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