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Ba4Hf3FeO12

Alexandria ALEX

Alex-ID: agm010498484 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba4Hf3FeO12
Alex-ID
agm010498484
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
290.03
ų
Cell a
8.3294
Å
Cell b
8.3294
Å
Cell c
4.1804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Hf3FeO12
Ba
4.00 · 20.0%
Hf
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-3.3902
eV/atom
Corrected total energy
-173.3159
eV
Raw total energy
-162.1554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.2387
Total magnetisation
4.3984
μB

Additional Information

Prototype ID

AB3C4D12_372_spg6

Decomposition

Ba8Fe8O21 Ba(FeO2)2 BaO4 BaHfO3

Computed at

2024-08-25 00:01:55.386383

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: agm010498484).

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 agm010498484
data_agm010498484
_cell_length_a     8.32936
_cell_length_b     8.32936
_cell_length_c     4.18040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.02883
_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 0.24346 0.24346 0.50000 1.00000
  Ba2 Ba 0.24346 0.75654 0.50000 1.00000
  Ba3 Ba 0.75654 0.24346 0.50000 1.00000
  Ba4 Ba 0.75654 0.75654 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.24635 0.00000 0.00000 1.00000
  O2 O 0.24916 0.50000 0.00000 1.00000
  O3 O 0.75365 0.00000 0.00000 1.00000
  O4 O 0.75084 0.50000 0.00000 1.00000
  O5 O 0.00000 0.24635 0.00000 1.00000
  O6 O 0.00000 0.75365 0.00000 1.00000
  O7 O 0.50000 0.24916 0.00000 1.00000
  O8 O 0.50000 0.75084 0.00000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
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