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Ac4PbAu3

Alexandria ALEX

Alex-ID: agm006107151 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ac4PbAu3
Alex-ID
agm006107151
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
261.35
ų
Cell a
4.3515
Å
Cell b
4.9760
Å
Cell c
12.0702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PbAu3
Pb
1.00 · 12.5%
Ac
4.00 · 50.0%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.7109
eV/atom
Corrected total energy
-35.6615
eV
Raw total energy
-35.6615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Ac2PbAu2 Ac4Pb3 AcAu

Computed at

2023-09-14 13:46:38.682662

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: agm006107151).

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 agm006107151
data_agm006107151
_cell_length_a     4.35147
_cell_length_b     4.97597
_cell_length_c     12.07023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.35431
_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
  Pb1 Pb 0.50000 0.50000 0.08380 1.00000
  Ac1 Ac 0.50000 0.50000 0.37380 1.00000
  Ac2 Ac 0.00000 0.50000 0.85491 1.00000
  Ac3 Ac 0.00000 0.00000 0.14556 1.00000
  Ac4 Ac 0.50000 0.00000 0.63409 1.00000
  Au1 Au 0.00000 0.50000 0.58610 1.00000
  Au2 Au 0.00000 0.00000 0.41840 1.00000
  Au3 Au 0.50000 0.00000 0.90334 1.00000
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