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HEAS Data Platform · Materials Science Database

BaLiOsO5

Alexandria ALEX

Alex-ID: agm005065733 · Space group: C2/c (#15)

Basic Information

Formula
BaLiOsO5
Alex-ID
agm005065733
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.20
ų
Cell a
5.9039
Å
Cell b
5.9039
Å
Cell c
7.4152
Å
α angle
101.22
°
β angle
101.22
°
γ angle
109.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiOsO5
Ba
2.00 · 12.5%
Li
2.00 · 12.5%
Os
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-2.1449
eV/atom
Corrected total energy
-114.0324
eV
Raw total energy
-107.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1925
eV
DOS at Fermi level
5.0991
Total magnetisation
2.0514
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Li5OsO6 Li(OsO3)2 Ba2LiOsO6 OsO4

Computed at

2022-07-12 20:52:13.479923

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: agm005065733).

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 agm005065733
data_agm005065733
_cell_length_a     5.90393
_cell_length_b     5.90393
_cell_length_c     7.41519
_cell_angle_alpha  101.21919
_cell_angle_beta   101.21919
_cell_angle_gamma  109.59967
_cell_volume       229.20151
_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
  Ba1 Ba 0.33743 0.66257 0.25000 1.00000
  Ba2 Ba 0.66257 0.33743 0.75000 1.00000
  Li1 Li 0.68909 0.31091 0.25000 1.00000
  Li2 Li 0.31091 0.68909 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05440 0.94560 0.25000 1.00000
  O2 O 0.94560 0.05440 0.75000 1.00000
  O3 O 0.90559 0.26872 0.08706 1.00000
  O4 O 0.09441 0.73128 0.91294 1.00000
  O5 O 0.73128 0.09441 0.41294 1.00000
  O6 O 0.26872 0.90559 0.58706 1.00000
  O7 O 0.77766 0.66142 0.42981 1.00000
  O8 O 0.22234 0.33858 0.57019 1.00000
  O9 O 0.33858 0.22234 0.07019 1.00000
  O10 O 0.66142 0.77766 0.92981 1.00000
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