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OsPb2F8

Alexandria ALEX

Alex-ID: agm045336379 · Space group: C2/m (#12)

Basic Information

Formula
OsPb2F8
Alex-ID
agm045336379
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.73
ų
Cell a
4.8537
Å
Cell b
6.5487
Å
Cell c
6.5814
Å
α angle
72.08
°
β angle
74.29
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsPb2F8
Os
1.00 · 9.1%
Pb
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3981
eV/atom
Corrected total energy
-56.3901
eV
Raw total energy
-56.3901
eV

Electronic Structure

Indirect band gap
0.2830
eV
Direct band gap
0.2830
eV
DOS at Fermi level
0.5588
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C8_906_spg12

Decomposition

OsPb2F8

Computed at

2024-12-03 03:40:41

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: agm045336379).

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 agm045336379
data_agm045336379
_cell_length_a     4.85374
_cell_length_b     6.54869
_cell_length_c     6.58140
_cell_angle_alpha  72.07734
_cell_angle_beta   74.28603
_cell_angle_gamma  74.53764
_cell_volume       187.72858
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.34941 0.34526 0.34524 1.00000
  Pb2 Pb 0.65059 0.65474 0.65476 1.00000
  F1 F 0.25642 0.05386 0.69972 1.00000
  F2 F 0.25493 0.69893 0.05344 1.00000
  F3 F 0.74358 0.94614 0.30028 1.00000
  F4 F 0.19268 0.58417 0.58112 1.00000
  F5 F 0.74507 0.30107 0.94656 1.00000
  F6 F 0.23168 0.11535 0.11371 1.00000
  F7 F 0.76832 0.88465 0.88629 1.00000
  F8 F 0.80732 0.41583 0.41888 1.00000
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