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BaSrHf4O12

Alexandria ALEX

Alex-ID: agm005283327 · Space group: Amm2 (#38)

Basic Information

Formula
BaSrHf4O12
Alex-ID
agm005283327
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
285.93
ų
Cell a
5.8704
Å
Cell b
5.8704
Å
Cell c
8.2972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrHf4O12
Ba
1.00 · 5.6%
Sr
1.00 · 5.6%
Hf
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-3.2689
eV/atom
Corrected total energy
-161.7652
eV
Raw total energy
-153.3377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
9.9540
Total magnetisation
4.0680
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

BaO10 BaHfO3 SrHfO3 HfO2

Computed at

2023-05-07 16:45:23.621610

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: agm005283327).

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 agm005283327
data_agm005283327
_cell_length_a     5.87035
_cell_length_b     5.87035
_cell_length_c     8.29717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00789
_cell_volume       285.92923
_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 0.49866 0.50134 0.00000 1.00000
  Sr1 Sr 0.00649 0.99351 0.50000 1.00000
  Hf1 Hf 0.99941 0.49916 0.74865 1.00000
  Hf2 Hf 0.99941 0.49916 0.25135 1.00000
  Hf3 Hf 0.50084 0.00059 0.25135 1.00000
  Hf4 Hf 0.50084 0.00059 0.74865 1.00000
  O1 O 0.75097 0.75128 0.74508 1.00000
  O2 O 0.24872 0.24903 0.74508 1.00000
  O3 O 0.24872 0.24903 0.25492 1.00000
  O4 O 0.75097 0.75128 0.25492 1.00000
  O5 O 0.24809 0.75191 0.75058 1.00000
  O6 O 0.75464 0.24536 0.73822 1.00000
  O7 O 0.75464 0.24536 0.26178 1.00000
  O8 O 0.24809 0.75191 0.24942 1.00000
  O9 O 0.99571 0.49748 0.00000 1.00000
  O10 O 0.00593 0.51606 0.50000 1.00000
  O11 O 0.50252 0.00429 0.00000 1.00000
  O12 O 0.48394 0.99407 0.50000 1.00000
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