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Ba3Zr2OsO9

Alexandria ALEX

Alex-ID: agm044442760 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba3Zr2OsO9
Alex-ID
agm044442760
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
220.05
ų
Cell a
5.9199
Å
Cell b
5.9199
Å
Cell c
7.2504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Zr2OsO9
Ba
3.00 · 20.0%
Zr
2.00 · 13.3%
Os
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-3.1347
eV/atom
Corrected total energy
-125.7387
eV
Raw total energy
-119.4181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
3.3504
Total magnetisation
2.0118
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Ba11(OsO6)4 BaZrO3 Ba2(OsO3)3 Os

Computed at

2025-01-29 03:49:49

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: agm044442760).

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 agm044442760
data_agm044442760
_cell_length_a     5.91986
_cell_length_b     5.91986
_cell_length_c     7.25045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.04811
_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 0.33333 0.66667 0.66503 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66667 0.33333 0.33497 1.00000
  Zr1 Zr 0.33333 0.66667 0.17207 1.00000
  Zr2 Zr 0.66667 0.33333 0.82793 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83754 0.16246 0.66061 1.00000
  O2 O 0.83754 0.67508 0.66061 1.00000
  O3 O 0.32492 0.16246 0.66061 1.00000
  O4 O 0.67508 0.83754 0.33939 1.00000
  O5 O 0.16246 0.32492 0.33939 1.00000
  O6 O 0.16246 0.83754 0.33939 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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