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SrHfAlFe3O7

Alexandria ALEX

Alex-ID: agm010965735 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
SrHfAlFe3O7
Alex-ID
agm010965735
Elements
5
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
347.75
ų
Cell a
6.3058
Å
Cell b
6.3058
Å
Cell c
10.0984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHfAlFe3O7
Sr
2.00 · 7.7%
Hf
2.00 · 7.7%
Al
2.00 · 7.7%
Fe
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-2.5681
eV/atom
Corrected total energy
-217.7387
eV
Raw total energy
-191.5087
eV

Electronic Structure

Indirect band gap
0.2803
eV
Direct band gap
0.3020
eV
DOS at Fermi level
3.0209
Total magnetisation
22.0018
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

Al2FeO4 SrHfO3 Fe FeO

Computed at

2024-07-12 19:42:38.949024

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: agm010965735).

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 agm010965735
data_agm010965735
_cell_length_a     6.30581
_cell_length_b     6.30581
_cell_length_c     10.09838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.74747
_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
  Sr1 Sr 0.66667 0.33333 0.94510 1.00000
  Sr2 Sr 0.33333 0.66667 0.44510 1.00000
  Hf1 Hf 0.66667 0.33333 0.61321 1.00000
  Hf2 Hf 0.33333 0.66667 0.11321 1.00000
  Al1 Al 0.00000 0.00000 0.07956 1.00000
  Al2 Al 0.00000 0.00000 0.57956 1.00000
  Fe1 Fe 0.18386 0.81614 0.82158 1.00000
  Fe2 Fe 0.63228 0.81614 0.82158 1.00000
  Fe3 Fe 0.18386 0.36772 0.82158 1.00000
  Fe4 Fe 0.81614 0.18386 0.32158 1.00000
  Fe5 Fe 0.36772 0.18386 0.32158 1.00000
  Fe6 Fe 0.81614 0.63228 0.32158 1.00000
  O1 O 0.51961 0.48039 0.74272 1.00000
  O2 O 0.96078 0.48039 0.74272 1.00000
  O3 O 0.51961 0.03922 0.74272 1.00000
  O4 O 0.48039 0.51961 0.24272 1.00000
  O5 O 0.03922 0.51961 0.24272 1.00000
  O6 O 0.48039 0.96078 0.24272 1.00000
  O7 O 0.00000 0.00000 0.25381 1.00000
  O8 O 0.00000 0.00000 0.75381 1.00000
  O9 O 0.15430 0.84570 0.01747 1.00000
  O10 O 0.69141 0.84570 0.01747 1.00000
  O11 O 0.15430 0.30859 0.01747 1.00000
  O12 O 0.84570 0.15430 0.51747 1.00000
  O13 O 0.30859 0.15430 0.51747 1.00000
  O14 O 0.84570 0.69141 0.51747 1.00000
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