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Ac4Pb3O4

Alexandria ALEX

Alex-ID: agm005706399 · Space group: Amm2 (#38)

Basic Information

Formula
Ac4Pb3O4
Alex-ID
agm005706399
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
302.25
ų
Cell a
4.2633
Å
Cell b
8.2962
Å
Cell c
8.8424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pb3O4
Ac
4.00 · 36.4%
Pb
3.00 · 27.3%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-2.4633
eV/atom
Corrected total energy
-74.4878
eV
Raw total energy
-71.6786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.2676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_7_spg38

Decomposition

AcPbO Ac2PbO2

Computed at

2023-06-29 21:52:14.751428

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: agm005706399).

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 agm005706399
data_agm005706399
_cell_length_a     4.26325
_cell_length_b     8.29625
_cell_length_c     8.84243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.88849
_cell_volume       302.24828
_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 0.67086 0.34173 0.75996 1.00000
  Ac2 Ac 0.67086 0.34173 0.24004 1.00000
  Ac3 Ac 0.02668 0.05336 0.50000 1.00000
  Ac4 Ac 0.01043 0.02087 0.00000 1.00000
  Pb1 Pb 0.36593 0.73186 0.32197 1.00000
  Pb2 Pb 0.36593 0.73186 0.67803 1.00000
  Pb3 Pb 0.30756 0.61512 0.00000 1.00000
  O1 O 0.60834 0.21668 0.50000 1.00000
  O2 O 0.58791 0.17583 0.00000 1.00000
  O3 O 0.09199 0.18398 0.75482 1.00000
  O4 O 0.09199 0.18398 0.24518 1.00000
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