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H2OsPbI8

Alexandria ALEX

Alex-ID: agm007547533 · Space group: P-1 (#2)

Basic Information

Formula
H2OsPbI8
Alex-ID
agm007547533
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
477.85
ų
Cell a
7.2111
Å
Cell b
7.5195
Å
Cell c
8.8609
Å
α angle
87.95
°
β angle
88.69
°
γ angle
84.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2OsPbI8
H
2.00 · 16.7%
Os
1.00 · 8.3%
Pb
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-34.8822
eV
Raw total energy
-34.8822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
5.2169
Total magnetisation
2.0383
μB

Additional Information

Prototype ID

ABC2D8_208_spg12

Decomposition

I H6I Os PbI2

Computed at

2024-07-09 15:16:06.662807

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: agm007547533).

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 agm007547533
data_agm007547533
_cell_length_a     7.21109
_cell_length_b     7.51951
_cell_length_c     8.86089
_cell_angle_alpha  87.94575
_cell_angle_beta   88.69048
_cell_angle_gamma  84.48056
_cell_volume       477.84597
_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
  H1 H 0.75306 0.70258 0.27039 1.00000
  H2 H 0.24694 0.29742 0.72961 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.21068 0.81520 0.78971 1.00000
  I2 I 0.21431 0.27498 0.96756 1.00000
  I3 I 0.76584 0.15291 0.78686 1.00000
  I4 I 0.78932 0.18480 0.21029 1.00000
  I5 I 0.78569 0.72502 0.03244 1.00000
  I6 I 0.23416 0.84709 0.21314 1.00000
  I7 I 0.27730 0.31729 0.52915 1.00000
  I8 I 0.72270 0.68271 0.47085 1.00000
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