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Ac12YPb7

Alexandria ALEX

Alex-ID: agm003702018 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12YPb7
Alex-ID
agm003702018
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
778.52
ų
Cell a
10.0677
Å
Cell b
10.0677
Å
Cell c
10.0677
Å
α angle
109.71
°
β angle
109.71
°
γ angle
109.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12YPb7
Ac
12.00 · 60.0%
Y
1.00 · 5.0%
Pb
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.3042
eV/atom
Corrected total energy
-87.8073
eV
Raw total energy
-87.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_31_spg148

Decomposition

Ac5Pb3 Y5Pb3 Ac

Computed at

2022-04-14 03:33:46.368665

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: agm003702018).

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 agm003702018
data_agm003702018
_cell_length_a     10.06775
_cell_length_b     10.06775
_cell_length_c     10.06775
_cell_angle_alpha  109.71035
_cell_angle_beta   109.71035
_cell_angle_gamma  109.71035
_cell_volume       778.51960
_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 0.08941 0.36846 0.89758 1.00000
  Ac2 Ac 0.63154 0.10242 0.91059 1.00000
  Ac3 Ac 0.64763 0.23023 0.57970 1.00000
  Ac4 Ac 0.76977 0.42030 0.35237 1.00000
  Ac5 Ac 0.10242 0.91059 0.63154 1.00000
  Ac6 Ac 0.42030 0.35237 0.76977 1.00000
  Ac7 Ac 0.57970 0.64763 0.23023 1.00000
  Ac8 Ac 0.89758 0.08941 0.36846 1.00000
  Ac9 Ac 0.23023 0.57970 0.64763 1.00000
  Ac10 Ac 0.35237 0.76977 0.42030 1.00000
  Ac11 Ac 0.36846 0.89758 0.08941 1.00000
  Ac12 Ac 0.91059 0.63154 0.10242 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.95927 0.64397 0.77894 1.00000
  Pb2 Pb 0.35603 0.22106 0.04073 1.00000
  Pb3 Pb 0.22106 0.04073 0.35603 1.00000
  Pb4 Pb 0.50000 0.50000 0.50000 1.00000
  Pb5 Pb 0.77894 0.95927 0.64397 1.00000
  Pb6 Pb 0.64397 0.77894 0.95927 1.00000
  Pb7 Pb 0.04073 0.35603 0.22106 1.00000
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