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Ac4Pb3O2

Alexandria ALEX

Alex-ID: agm005643497 · Space group: C2/c (#15)

Basic Information

Formula
Ac4Pb3O2
Alex-ID
agm005643497
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
589.56
ų
Cell a
7.3746
Å
Cell b
9.2313
Å
Cell c
9.2313
Å
α angle
71.44
°
β angle
83.29
°
γ angle
83.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pb3O2
Ac
8.00 · 44.4%
Pb
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-1.6718
eV/atom
Corrected total energy
-105.0435
eV
Raw total energy
-102.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
8.9841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Ac3Pb4 Ac2PbO2 Ac5Pb4

Computed at

2023-06-30 22:05:49.703431

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: agm005643497).

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 agm005643497
data_agm005643497
_cell_length_a     7.37460
_cell_length_b     9.23131
_cell_length_c     9.23131
_cell_angle_alpha  71.44163
_cell_angle_beta   83.29009
_cell_angle_gamma  83.29010
_cell_volume       589.56127
_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 0.50746 0.94484 0.30883 1.00000
  Ac2 Ac 0.99254 0.69117 0.05516 1.00000
  Ac3 Ac 0.49254 0.05516 0.69117 1.00000
  Ac4 Ac 0.00746 0.30883 0.94484 1.00000
  Ac5 Ac 0.10180 0.25913 0.38657 1.00000
  Ac6 Ac 0.39820 0.61343 0.74087 1.00000
  Ac7 Ac 0.89820 0.74087 0.61343 1.00000
  Ac8 Ac 0.60180 0.38657 0.25913 1.00000
  Pb1 Pb 0.00890 0.96578 0.24450 1.00000
  Pb2 Pb 0.49110 0.75550 0.03422 1.00000
  Pb3 Pb 0.99110 0.03422 0.75550 1.00000
  Pb4 Pb 0.50890 0.24450 0.96578 1.00000
  Pb5 Pb 0.25000 0.63000 0.37000 1.00000
  Pb6 Pb 0.75000 0.37000 0.63000 1.00000
  O1 O 0.42322 0.16629 0.41522 1.00000
  O2 O 0.07678 0.58478 0.83371 1.00000
  O3 O 0.57678 0.83371 0.58478 1.00000
  O4 O 0.92322 0.41522 0.16629 1.00000
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