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Ba2SrHf3O9

Alexandria ALEX

Alex-ID: agm044394769 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2SrHf3O9
Alex-ID
agm044394769
Elements
4
Sites
15
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
219.44
ų
Cell a
9.3471
Å
Cell b
9.3471
Å
Cell c
4.1823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrHf3O9
Ba
2.00 · 13.3%
Sr
1.00 · 6.7%
Hf
3.00 · 20.0%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-3.7860
eV/atom
Corrected total energy
-136.8093
eV
Raw total energy
-130.4887
eV

Electronic Structure

Indirect band gap
3.5970
eV
Direct band gap
3.8338
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_171_spg65

Decomposition

BaHfO3 SrHfO3

Computed at

2024-08-25 00:03:14.224222

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: agm044394769).

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 agm044394769
data_agm044394769
_cell_length_a     9.34707
_cell_length_b     9.34707
_cell_length_c     4.18227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09054
_cell_volume       219.43904
_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 0.16635 0.83365 0.50000 1.00000
  Ba2 Ba 0.83365 0.16635 0.50000 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.66543 0.33457 0.00000 1.00000
  Hf2 Hf 0.33457 0.66543 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  O1 O 0.66350 0.33650 0.50000 1.00000
  O2 O 0.33650 0.66350 0.50000 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.33472 0.17067 0.00000 1.00000
  O5 O 0.00000 0.50000 0.00000 1.00000
  O6 O 0.66528 0.82933 0.00000 1.00000
  O7 O 0.82933 0.66528 0.00000 1.00000
  O8 O 0.50000 0.00000 0.00000 1.00000
  O9 O 0.17067 0.33472 0.00000 1.00000
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