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BaOsF6

Alexandria ALEX

Alex-ID: agm078758941 · Space group: P2_1/c (#14)

Basic Information

Formula
BaOsF6
Alex-ID
agm078758941
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
322.24
ų
Cell a
5.8536
Å
Cell b
6.3228
Å
Cell c
10.4546
Å
α angle
90.00
°
β angle
123.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaOsF6
Ba
2.00 · 12.5%
Os
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-2.8409
eV/atom
Corrected total energy
-88.8060
eV
Raw total energy
-88.8060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
13.9307
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6_64_spg102

Decomposition

BaOsF6

Computed at

2025-01-09 10:55:44

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: agm078758941).

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 agm078758941
data_agm078758941
_cell_length_a     5.85356
_cell_length_b     6.32278
_cell_length_c     10.45455
_cell_angle_alpha  90.00000
_cell_angle_beta   123.61268
_cell_angle_gamma  90.00000
_cell_volume       322.23581
_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 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  F1 F 0.17066 0.45851 0.29122 1.00000
  F2 F 0.82934 0.54149 0.70878 1.00000
  F3 F 0.82934 0.95851 0.20878 1.00000
  F4 F 0.17066 0.04149 0.79122 1.00000
  F5 F 0.42938 0.22269 0.56113 1.00000
  F6 F 0.57062 0.77731 0.43887 1.00000
  F7 F 0.57062 0.72269 0.93887 1.00000
  F8 F 0.42938 0.27731 0.06113 1.00000
  F9 F 0.28155 0.85416 0.06288 1.00000
  F10 F 0.71845 0.14584 0.93712 1.00000
  F11 F 0.71845 0.35416 0.43712 1.00000
  F12 F 0.28155 0.64584 0.56288 1.00000
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