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Ba2UOsO8

Alexandria ALEX

Alex-ID: agm004905830 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba2UOsO8
Alex-ID
agm004905830
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.48
ų
Cell a
6.1523
Å
Cell b
6.5259
Å
Cell c
6.3406
Å
α angle
103.42
°
β angle
77.27
°
γ angle
113.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UOsO8
Ba
2.00 · 16.7%
U
1.00 · 8.3%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-2.8868
eV/atom
Corrected total energy
-100.6709
eV
Raw total energy
-95.0526
eV

Electronic Structure

Indirect band gap
0.4365
eV
Direct band gap
0.4370
eV
DOS at Fermi level
0.9468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_486_spg2

Decomposition

Ba2Os3O10 Ba2OsO6 BaUO4

Computed at

2023-01-01 22:25:16.326606

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: agm004905830).

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 agm004905830
data_agm004905830
_cell_length_a     6.15228
_cell_length_b     6.52585
_cell_length_c     6.34058
_cell_angle_alpha  103.41551
_cell_angle_beta   77.26983
_cell_angle_gamma  113.03138
_cell_volume       225.48259
_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 0.38879 0.67420 0.81506 1.00000
  Ba2 Ba 0.61121 0.32580 0.18494 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20469 0.92760 0.16723 1.00000
  O2 O 0.79189 0.71256 0.98454 1.00000
  O3 O 0.81662 0.08501 0.29422 1.00000
  O4 O 0.79531 0.07240 0.83277 1.00000
  O5 O 0.20811 0.28744 0.01546 1.00000
  O6 O 0.18338 0.91499 0.70578 1.00000
  O7 O 0.75999 0.69795 0.48122 1.00000
  O8 O 0.24001 0.30205 0.51878 1.00000
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