Navigation

HEAS Data Platform · Materials Science Database

SrPb2(IO)2

Alexandria ALEX

Alex-ID: agm004544530 · Space group: C2/m (#12)

Basic Information

Formula
SrPb2(IO)2
Alex-ID
agm004544530
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.83
ų
Cell a
4.1618
Å
Cell b
8.0907
Å
Cell c
8.9586
Å
α angle
49.22
°
β angle
90.00
°
γ angle
75.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPb2(IO)2
Sr
1.00 · 14.3%
Pb
2.00 · 28.6%
I
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.6093
eV/atom
Corrected total energy
-33.3881
eV
Raw total energy
-31.9835
eV

Electronic Structure

Indirect band gap
2.5784
eV
Direct band gap
2.6518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_151_spg12

Decomposition

Sr2I2O Pb3(IO)2 SrO

Computed at

2022-06-23 21:20:14.020707

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: agm004544530).

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 agm004544530
data_agm004544530
_cell_length_a     4.16179
_cell_length_b     8.09070
_cell_length_c     8.95864
_cell_angle_alpha  49.21547
_cell_angle_beta   89.99998
_cell_angle_gamma  75.09823
_cell_volume       214.82622
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.80384 0.39222 0.41315 1.00000
  Pb2 Pb 0.19616 0.60778 0.58685 1.00000
  I1 I 0.56656 0.86713 0.80886 1.00000
  I2 I 0.43344 0.13287 0.19114 1.00000
  O1 O 0.80184 0.39648 0.66449 1.00000
  O2 O 0.19816 0.60352 0.33551 1.00000
Get direct link