Navigation

HEAS Data Platform · Materials Science Database

Ac(Pb2Au)2

Alexandria ALEX

Alex-ID: agm003462015 · Space group: Cmmm (#65)

Basic Information

Formula
Ac(Pb2Au)2
Alex-ID
agm003462015
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
208.00
ų
Cell a
4.6289
Å
Cell b
4.4397
Å
Cell c
10.3619
Å
α angle
102.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pb2Au)2
Ac
1.00 · 14.3%
Pb
4.00 · 57.1%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.2649
eV/atom
Corrected total energy
-27.3511
eV
Raw total energy
-27.3511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_87_spg65

Decomposition

AcPbAu2 Pb

Computed at

2022-02-16 02:07:26.742463

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: agm003462015).

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 agm003462015
data_agm003462015
_cell_length_a     4.62891
_cell_length_b     4.43966
_cell_length_c     10.36192
_cell_angle_alpha  102.37034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.00192
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.81908 0.63815 1.00000
  Pb2 Pb 0.00000 0.66051 0.32102 1.00000
  Pb3 Pb 0.50000 0.18092 0.36185 1.00000
  Pb4 Pb 0.00000 0.33949 0.67898 1.00000
  Au1 Au 0.50000 0.56723 0.13447 1.00000
  Au2 Au 0.50000 0.43277 0.86553 1.00000
Get direct link