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HEAS Data Platform · Materials Science Database

Ba3SrNiOsO8

Alexandria ALEX

Alex-ID: agm010969690 · Space group: Amm2 (#38)

Basic Information

Formula
Ba3SrNiOsO8
Alex-ID
agm010969690
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
218.34
ų
Cell a
7.2563
Å
Cell b
7.2563
Å
Cell c
5.7057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrNiOsO8
Ba
3.00 · 21.4%
Sr
1.00 · 7.1%
Ni
1.00 · 7.1%
Os
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-2.3734
eV/atom
Corrected total energy
-97.3649
eV
Raw total energy
-89.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.7022
Total magnetisation
3.9995
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Ba11(OsO6)4 NiO BaO SrO Ni

Computed at

2024-11-02 16:56:01.150843

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: agm010969690).

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 agm010969690
data_agm010969690
_cell_length_a     7.25633
_cell_length_b     7.25633
_cell_length_c     5.70566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.38355
_cell_volume       218.34267
_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 0.14513 0.85487 0.00000 1.00000
  Ba2 Ba 0.64889 0.35111 0.50000 1.00000
  Ba3 Ba 0.85415 0.14585 0.00000 1.00000
  Sr1 Sr 0.35612 0.64388 0.50000 1.00000
  Ni1 Ni 0.00027 0.99973 0.50000 1.00000
  Os1 Os 0.49794 0.50206 0.00000 1.00000
  O1 O 0.26056 0.26513 0.23988 1.00000
  O2 O 0.73487 0.73944 0.76012 1.00000
  O3 O 0.26056 0.26513 0.76012 1.00000
  O4 O 0.73487 0.73944 0.23988 1.00000
  O5 O 0.84338 0.15662 0.50000 1.00000
  O6 O 0.34773 0.65227 0.00000 1.00000
  O7 O 0.64854 0.35146 0.00000 1.00000
  O8 O 0.16699 0.83301 0.50000 1.00000
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