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Ac4Pb3Au

Alexandria ALEX

Alex-ID: agm005993004 · Space group: Pmm2 (#25)

Basic Information

Formula
Ac4Pb3Au
Alex-ID
agm005993004
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
288.36
ų
Cell a
4.7911
Å
Cell b
4.8346
Å
Cell c
12.4490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pb3Au
Pb
3.00 · 37.5%
Ac
4.00 · 50.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-35.4458
eV
Raw total energy
-35.4458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Ac2PbAu2 Ac3Pb4 Ac5Pb4

Computed at

2023-09-14 14:17:34.353571

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: agm005993004).

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 agm005993004
data_agm005993004
_cell_length_a     4.79114
_cell_length_b     4.83465
_cell_length_c     12.44903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.36286
_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 0.00000 0.50000 0.59260 1.00000
  Pb2 Pb 0.00000 0.00000 0.40822 1.00000
  Pb3 Pb 0.50000 0.00000 0.91889 1.00000
  Ac1 Ac 0.50000 0.50000 0.35185 1.00000
  Ac2 Ac 0.00000 0.50000 0.87288 1.00000
  Ac3 Ac 0.00000 0.00000 0.13037 1.00000
  Ac4 Ac 0.50000 0.00000 0.63771 1.00000
  Au1 Au 0.50000 0.50000 0.08746 1.00000
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