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Ac12Al2Pb5

Alexandria ALEX

Alex-ID: agm003371963 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Al2Pb5
Alex-ID
agm003371963
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
814.74
ų
Cell a
8.1121
Å
Cell b
10.5552
Å
Cell c
10.6463
Å
α angle
103.38
°
β angle
90.00
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Al2Pb5
Ac
12.00 · 63.2%
Al
2.00 · 10.5%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.2106
eV/atom
Corrected total energy
-79.3354
eV
Raw total energy
-79.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0844
Total magnetisation
0.0130
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ac5Pb3 AcAl2 Ac

Computed at

2022-02-06 12:24:48.906228

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: agm003371963).

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 agm003371963
data_agm003371963
_cell_length_a     8.11206
_cell_length_b     10.55517
_cell_length_c     10.64632
_cell_angle_alpha  103.37673
_cell_angle_beta   90.00000
_cell_angle_gamma  112.59842
_cell_volume       814.73861
_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 0.98883 0.97766 0.17588 1.00000
  Ac2 Ac 0.09073 0.66839 0.90775 1.00000
  Ac3 Ac 0.57766 0.66839 0.90775 1.00000
  Ac4 Ac 0.09358 0.70024 0.42764 1.00000
  Ac5 Ac 0.60666 0.70024 0.42764 1.00000
  Ac6 Ac 0.49551 0.99102 0.71588 1.00000
  Ac7 Ac 0.50449 0.00898 0.28412 1.00000
  Ac8 Ac 0.90642 0.29976 0.57236 1.00000
  Ac9 Ac 0.39334 0.29976 0.57236 1.00000
  Ac10 Ac 0.90927 0.33161 0.09225 1.00000
  Ac11 Ac 0.42234 0.33161 0.09225 1.00000
  Ac12 Ac 0.01117 0.02234 0.82412 1.00000
  Al1 Al 0.66164 0.00000 0.00000 1.00000
  Al2 Al 0.33836 1.00000 1.00000 1.00000
  Pb1 Pb 0.30038 0.60077 0.63697 1.00000
  Pb2 Pb 0.31710 0.63419 0.16616 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.68290 0.36581 0.83384 1.00000
  Pb5 Pb 0.69962 0.39923 0.36303 1.00000
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