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SrPb2O

Alexandria ALEX

Alex-ID: agm002874170 · Space group: I-42d (#122)

Basic Information

Formula
SrPb2O
Alex-ID
agm002874170
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
227.26
ų
Cell a
9.6763
Å
Cell b
9.6763
Å
Cell c
7.2599
Å
α angle
48.21
°
β angle
48.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPb2O
Pb
4.00 · 50.0%
Sr
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6338
eV/atom
Formation energy
-0.9058
eV/atom
Corrected total energy
-35.3754
eV
Raw total energy
-33.9708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Pb SrO

Computed at

2016-12-28 06:27:07

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: agm002874170).

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 agm002874170
data_agm002874170
_cell_length_a     9.67628
_cell_length_b     9.67628
_cell_length_c     7.25991
_cell_angle_alpha  48.20874
_cell_angle_beta   48.20874
_cell_angle_gamma  90.00000
_cell_volume       227.25552
_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
  Pb1 Pb 0.51268 0.12500 0.25000 1.00000
  Pb2 Pb 0.23732 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.48732 0.75000 1.00000
  Pb4 Pb 0.87500 0.76268 0.75000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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