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Ac2AlPb2

Alexandria ALEX

Alex-ID: agm005961917 · Space group: C2/m (#12)

Basic Information

Formula
Ac2AlPb2
Alex-ID
agm005961917
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.12
ų
Cell a
4.7497
Å
Cell b
6.7305
Å
Cell c
11.5354
Å
α angle
80.81
°
β angle
78.12
°
γ angle
69.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2AlPb2
Ac
4.00 · 40.0%
Al
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.4280
eV/atom
Corrected total energy
-43.0385
eV
Raw total energy
-43.0385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
4.5984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2078_spg12

Decomposition

Ac5Pb4 Ac3Pb4 Ac3Al8

Computed at

2023-08-03 10:20:46.157613

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: agm005961917).

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 agm005961917
data_agm005961917
_cell_length_a     4.74975
_cell_length_b     6.73046
_cell_length_c     11.53544
_cell_angle_alpha  80.80827
_cell_angle_beta   78.11920
_cell_angle_gamma  69.33799
_cell_volume       336.12308
_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 0.69373 0.26934 0.34320 1.00000
  Ac2 Ac 0.91115 0.27507 0.90263 1.00000
  Ac3 Ac 0.30627 0.73066 0.65680 1.00000
  Ac4 Ac 0.08885 0.72493 0.09737 1.00000
  Al1 Al 0.54615 0.19952 0.70817 1.00000
  Al2 Al 0.45385 0.80048 0.29183 1.00000
  Pb1 Pb 0.07939 0.27188 0.56935 1.00000
  Pb2 Pb 0.65215 0.82645 0.86925 1.00000
  Pb3 Pb 0.92061 0.72812 0.43065 1.00000
  Pb4 Pb 0.34785 0.17355 0.13075 1.00000
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