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Ba8Fe3OsO16

Alexandria ALEX

Alex-ID: agm021103100 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba8Fe3OsO16
Alex-ID
agm021103100
Elements
4
Sites
28
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
447.28
ų
Cell a
14.0390
Å
Cell b
14.0390
Å
Cell c
14.0390
Å
α angle
156.28
°
β angle
156.28
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Fe3OsO16
Ba
8.00 · 28.6%
Fe
3.00 · 10.7%
Os
1.00 · 3.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-2.5103
eV/atom
Corrected total energy
-201.6187
eV
Raw total energy
-182.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.9773
Total magnetisation
15.8242
μB

Additional Information

Prototype ID

AB3C8D16_5_spg82

Decomposition

Ba12Fe4O19 Ba12Fe8O25 Ba6Fe2OsO12 Ba11(OsO6)4

Computed at

2024-12-04 16:59:45.635160

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: agm021103100).

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 agm021103100
data_agm021103100
_cell_length_a     14.03898
_cell_length_b     14.03898
_cell_length_c     14.03898
_cell_angle_alpha  156.28094
_cell_angle_beta   156.28094
_cell_angle_gamma  33.79246
_cell_volume       447.28216
_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 0.31854 0.31854 0.00000 1.00000
  Ba2 Ba 0.81984 0.81984 0.00000 1.00000
  Ba3 Ba 0.92484 0.42484 0.50000 1.00000
  Ba4 Ba 0.42484 0.92484 0.50000 1.00000
  Ba5 Ba 0.68146 0.68146 0.00000 1.00000
  Ba6 Ba 0.18016 0.18016 0.00000 1.00000
  Ba7 Ba 0.57516 0.07516 0.50000 1.00000
  Ba8 Ba 0.07516 0.57516 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Fe3 Fe 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  O1 O 0.42618 0.42618 0.00000 1.00000
  O2 O 0.92667 0.92667 0.00000 1.00000
  O3 O 0.82746 0.32746 0.50000 1.00000
  O4 O 0.32746 0.82746 0.50000 1.00000
  O5 O 0.57382 0.57382 0.00000 1.00000
  O6 O 0.07333 0.07333 0.00000 1.00000
  O7 O 0.67254 0.17254 0.50000 1.00000
  O8 O 0.17254 0.67254 0.50000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.73945 0.26055 0.00000 1.00000
  O12 O 0.73945 0.73945 0.47890 1.00000
  O13 O 0.50000 0.50000 0.50000 1.00000
  O14 O 0.50000 0.00000 0.00000 1.00000
  O15 O 0.26055 0.73945 0.00000 1.00000
  O16 O 0.26055 0.26055 0.52110 1.00000
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