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Ba3HfNbFeO9

Alexandria ALEX

Alex-ID: agm011006547 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ba3HfNbFeO9
Alex-ID
agm011006547
Elements
5
Sites
15
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
213.55
ų
Cell a
5.8584
Å
Cell b
5.8584
Å
Cell c
7.1847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3HfNbFeO9
Ba
3.00 · 20.0%
Hf
1.00 · 6.7%
Nb
1.00 · 6.7%
Fe
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-3.2228
eV/atom
Corrected total energy
-127.2193
eV
Raw total energy
-118.1657
eV

Electronic Structure

Indirect band gap
2.1424
eV
Direct band gap
2.2856
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0905
μB

Additional Information

Prototype ID

ABCD3E9_14_spg8

Decomposition

Ba2NbFeO6 BaHfO3

Computed at

2024-04-10 11:01:44.120476

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: agm011006547).

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 agm011006547
data_agm011006547
_cell_length_a     5.85843
_cell_length_b     5.85843
_cell_length_c     7.18470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       213.55127
_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 0.66667 0.33333 0.00082 1.00000
  Ba2 Ba 0.00000 0.00000 0.66560 1.00000
  Ba3 Ba 0.33333 0.66667 0.33800 1.00000
  Hf1 Hf 0.33333 0.66667 0.82631 1.00000
  Nb1 Nb 0.00000 0.00000 0.17563 1.00000
  Fe1 Fe 0.66667 0.33333 0.50914 1.00000
  O1 O 0.32811 0.16406 0.32827 1.00000
  O2 O 0.83594 0.16406 0.32827 1.00000
  O3 O 0.83594 0.67189 0.32827 1.00000
  O4 O 0.99808 0.49904 0.66409 1.00000
  O5 O 0.50096 0.49904 0.66409 1.00000
  O6 O 0.50096 0.00192 0.66409 1.00000
  O7 O 0.16397 0.83603 0.00247 1.00000
  O8 O 0.16397 0.32794 0.00247 1.00000
  O9 O 0.67206 0.83603 0.00247 1.00000
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