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Ac2Ce3Pb4

Alexandria ALEX

Alex-ID: agm005685545 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Ce3Pb4
Alex-ID
agm005685545
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
618.59
ų
Cell a
8.6301
Å
Cell b
8.7776
Å
Cell c
8.7701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ce3Pb4
Ac
4.00 · 22.2%
Ce
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-90.3173
eV
Raw total energy
-90.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
46.1839
Total magnetisation
5.5904
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Ac2Ce3Pb4

Computed at

2023-06-27 00:42:38.037170

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: agm005685545).

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 agm005685545
data_agm005685545
_cell_length_a     8.63013
_cell_length_b     8.77755
_cell_length_c     8.77015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.39072
_cell_volume       618.58678
_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 0.56033 0.19332 0.32135 1.00000
  Ac2 Ac 0.93967 0.80668 0.82135 1.00000
  Ac3 Ac 0.43967 0.80668 0.67865 1.00000
  Ac4 Ac 0.06033 0.19332 0.17865 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.73621 0.24491 0.84167 1.00000
  Ce4 Ce 0.76379 0.75509 0.34167 1.00000
  Ce5 Ce 0.26379 0.75509 0.15833 1.00000
  Ce6 Ce 0.23621 0.24491 0.65833 1.00000
  Pb1 Pb 0.83749 0.08855 0.54371 1.00000
  Pb2 Pb 0.66251 0.91145 0.04371 1.00000
  Pb3 Pb 0.16251 0.91145 0.45629 1.00000
  Pb4 Pb 0.33749 0.08855 0.95629 1.00000
  Pb5 Pb 0.86462 0.49841 0.13774 1.00000
  Pb6 Pb 0.63538 0.50159 0.63774 1.00000
  Pb7 Pb 0.13538 0.50159 0.86226 1.00000
  Pb8 Pb 0.36462 0.49841 0.36226 1.00000
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