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OsPbIO4

Alexandria ALEX

Alex-ID: agm005047751 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
OsPbIO4
Alex-ID
agm005047751
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.09
ų
Cell a
7.1759
Å
Cell b
7.1759
Å
Cell c
7.9633
Å
α angle
78.92
°
β angle
78.92
°
γ angle
64.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsPbIO4
Os
2.00 · 14.3%
Pb
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-1.2780
eV/atom
Corrected total energy
-90.5334
eV
Raw total energy
-84.9151
eV

Electronic Structure

Indirect band gap
0.0046
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.1267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_797_spg12

Decomposition

Os6Pb4O19 Pb3(IO)2 OsO4 PbI2

Computed at

2022-07-16 04:22:31.768470

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: agm005047751).

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 agm005047751
data_agm005047751
_cell_length_a     7.17593
_cell_length_b     7.17593
_cell_length_c     7.96329
_cell_angle_alpha  78.92011
_cell_angle_beta   78.92011
_cell_angle_gamma  64.04024
_cell_volume       359.09161
_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
  Os1 Os 0.63695 0.63695 0.75473 1.00000
  Os2 Os 0.36305 0.36305 0.24527 1.00000
  Pb1 Pb 0.19862 0.19862 0.92408 1.00000
  Pb2 Pb 0.80138 0.80138 0.07592 1.00000
  I1 I 0.01510 0.01510 0.25449 1.00000
  I2 I 0.98490 0.98490 0.74551 1.00000
  O1 O 0.29381 0.29381 0.46027 1.00000
  O2 O 0.70619 0.70619 0.53973 1.00000
  O3 O 0.13852 0.47651 0.12648 1.00000
  O4 O 0.50872 0.50872 0.19806 1.00000
  O5 O 0.52349 0.86148 0.87352 1.00000
  O6 O 0.47651 0.13852 0.12648 1.00000
  O7 O 0.49128 0.49128 0.80194 1.00000
  O8 O 0.86148 0.52349 0.87352 1.00000
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