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Ba2HfO

Alexandria ALEX

Alex-ID: agm002115702 · Space group: Cm (#8)

Basic Information

Formula
Ba2HfO
Alex-ID
agm002115702
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
547.63
ų
Cell a
9.1455
Å
Cell b
6.1081
Å
Cell c
9.8138
Å
α angle
90.00
°
β angle
92.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HfO
Hf
4.00 · 25.0%
Ba
8.00 · 50.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3802
eV/atom
Formation energy
-1.1987
eV/atom
Corrected total energy
-94.2073
eV
Raw total energy
-91.3981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
13.3460
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_6193_spg8

Decomposition

BaHfO3 Ba Hf

Computed at

2021-11-15 00:51:00

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: agm002115702).

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 agm002115702
data_agm002115702
_cell_length_a     9.14548
_cell_length_b     6.10815
_cell_length_c     9.81376
_cell_angle_alpha  90.00000
_cell_angle_beta   92.64653
_cell_angle_gamma  90.00000
_cell_volume       547.63084
_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
  Hf1 Hf 0.25799 0.00000 0.65623 1.00000
  Hf2 Hf 0.25799 0.50000 0.15623 1.00000
  Hf3 Hf 0.32347 0.00000 0.33873 1.00000
  Hf4 Hf 0.32347 0.50000 0.83873 1.00000
  Ba1 Ba 0.66010 0.00000 0.66574 1.00000
  Ba2 Ba 0.66010 0.50000 0.16574 1.00000
  Ba3 Ba 0.92803 0.00000 0.34263 1.00000
  Ba4 Ba 0.92803 0.50000 0.84263 1.00000
  Ba5 Ba 0.46154 0.00000 0.00548 1.00000
  Ba6 Ba 0.46154 0.50000 0.50548 1.00000
  Ba7 Ba 0.04629 0.00000 0.99399 1.00000
  Ba8 Ba 0.04629 0.50000 0.49399 1.00000
  O1 O 0.39082 0.73782 0.23540 1.00000
  O2 O 0.39082 0.26218 0.23540 1.00000
  O3 O 0.39082 0.23782 0.73540 1.00000
  O4 O 0.39082 0.76218 0.73540 1.00000
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