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LaPrPbO

Alexandria ALEX

Alex-ID: agm005196302 · Space group: Imm2 (#44)

Basic Information

Formula
LaPrPbO
Alex-ID
agm005196302
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
109.47
ų
Cell a
3.8909
Å
Cell b
3.8792
Å
Cell c
7.7560
Å
α angle
104.49
°
β angle
104.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrPbO
La
1.00 · 25.0%
Pr
1.00 · 25.0%
Pb
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-1.8764
eV/atom
Corrected total energy
-25.8836
eV
Raw total energy
-25.1813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
2.0685
Total magnetisation
0.7282
μB

Additional Information

Prototype ID

ABCD_110_spg8

Decomposition

La2PbO2 Pr4Pb3 La5Pb3O La2O3

Computed at

2022-08-07 15:01:58.199419

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: agm005196302).

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 agm005196302
data_agm005196302
_cell_length_a     3.89095
_cell_length_b     3.87918
_cell_length_c     7.75602
_cell_angle_alpha  104.48873
_cell_angle_beta   104.52686
_cell_angle_gamma  90.00000
_cell_volume       109.47397
_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
  La1 La 0.97841 0.43661 0.95682 1.00000
  Pr1 Pr 0.66704 0.12536 0.33408 1.00000
  Pb1 Pb 0.31950 0.77776 0.63901 1.00000
  O1 O 0.56990 0.52814 0.13979 1.00000
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