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SrPbIO2

Alexandria ALEX

Alex-ID: agm046500680 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrPbIO2
Alex-ID
agm046500680
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
262.48
ų
Cell a
7.6691
Å
Cell b
4.4769
Å
Cell c
8.1671
Å
α angle
90.00
°
β angle
110.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPbIO2
Sr
2.00 · 20.0%
Pb
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-1.8503
eV/atom
Corrected total energy
-52.2318
eV
Raw total energy
-49.4227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Sr2I2O Sr2PbO4 Pb3(IO)2 Sr5(IO6)2

Computed at

2025-03-01 12:33:35

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: agm046500680).

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 agm046500680
data_agm046500680
_cell_length_a     7.66907
_cell_length_b     4.47691
_cell_length_c     8.16715
_cell_angle_alpha  90.00000
_cell_angle_beta   110.59841
_cell_angle_gamma  90.00000
_cell_volume       262.48204
_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
  Sr1 Sr 0.84377 0.25000 0.57410 1.00000
  Sr2 Sr 0.15623 0.75000 0.42590 1.00000
  Pb1 Pb 0.86132 0.25000 0.08064 1.00000
  Pb2 Pb 0.13868 0.75000 0.91936 1.00000
  I1 I 0.46596 0.25000 0.72792 1.00000
  I2 I 0.53404 0.75000 0.27208 1.00000
  O1 O 0.96393 0.75000 0.09004 1.00000
  O2 O 0.03607 0.25000 0.90996 1.00000
  O3 O 0.98985 0.75000 0.63752 1.00000
  O4 O 0.01015 0.25000 0.36248 1.00000
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