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CrPb3O5

Alexandria ALEX

Alex-ID: agm072285804 · Space group: P1 (#1)

Basic Information

Formula
CrPb3O5
Alex-ID
agm072285804
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.12
ų
Cell a
5.4771
Å
Cell b
5.7480
Å
Cell c
7.0971
Å
α angle
77.68
°
β angle
77.95
°
γ angle
77.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPb3O5
Cr
1.00 · 11.1%
Pb
3.00 · 33.3%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-1.5684
eV/atom
Corrected total energy
-59.6546
eV
Raw total energy
-54.1302
eV

Electronic Structure

Indirect band gap
1.4944
eV
Direct band gap
1.8083
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C5_1285_spg1

Decomposition

Pb3O4 PbO Cr2O3

Computed at

2024-09-24 17:30:45.505519

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: agm072285804).

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 agm072285804
data_agm072285804
_cell_length_a     5.47710
_cell_length_b     5.74796
_cell_length_c     7.09715
_cell_angle_alpha  77.68279
_cell_angle_beta   77.94511
_cell_angle_gamma  77.68848
_cell_volume       210.12379
_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
  Cr1 Cr 0.54863 0.13733 0.31157 1.00000
  Pb1 Pb 0.25313 0.60543 0.50679 1.00000
  Pb2 Pb 0.97992 0.45162 0.06012 1.00000
  Pb3 Pb 0.62973 0.08597 0.74514 1.00000
  O1 O 0.78526 0.11946 0.10005 1.00000
  O2 O 0.24939 0.32327 0.27247 1.00000
  O3 O 0.26944 0.34480 0.79863 1.00000
  O4 O 0.63911 0.34650 0.44253 1.00000
  O5 O 0.52959 0.88380 0.51047 1.00000
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