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LiOs(PbO4)2

Alexandria ALEX

Alex-ID: agm004901971 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiOs(PbO4)2
Alex-ID
agm004901971
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
160.71
ų
Cell a
4.9522
Å
Cell b
4.8459
Å
Cell c
6.7041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiOs(PbO4)2
Li
1.00 · 8.3%
Os
1.00 · 8.3%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-1.4206
eV/atom
Corrected total energy
-77.2736
eV
Raw total energy
-71.6552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Pb3O4 Li5OsO6 PbO2 OsO4

Computed at

2023-01-01 22:26:12.962789

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: agm004901971).

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 agm004901971
data_agm004901971
_cell_length_a     4.95219
_cell_length_b     4.84590
_cell_length_c     6.70406
_cell_angle_alpha  89.99953
_cell_angle_beta   89.99807
_cell_angle_gamma  92.63286
_cell_volume       160.71277
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49992 0.49992 0.73987 1.00000
  Pb2 Pb 0.50008 0.50008 0.26013 1.00000
  O1 O 0.16325 0.80337 0.20213 1.00000
  O2 O 0.69407 0.73099 0.99996 1.00000
  O3 O 0.83668 0.19653 0.20215 1.00000
  O4 O 0.83675 0.19663 0.79787 1.00000
  O5 O 0.30593 0.26901 0.00004 1.00000
  O6 O 0.16332 0.80347 0.79785 1.00000
  O7 O 0.69898 0.72106 0.50006 1.00000
  O8 O 0.30102 0.27894 0.49994 1.00000
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