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YFeO3

Alexandria ALEX

Alex-ID: agm005248538 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
YFeO3
Alex-ID
agm005248538
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
388.86
ų
Cell a
6.1559
Å
Cell b
6.1559
Å
Cell c
11.8488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFeO3
Y
6.00 · 20.0%
Fe
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.9238
eV/atom
Corrected total energy
-266.5163
eV
Raw total energy
-237.4771
eV

Electronic Structure

Indirect band gap
1.2893
eV
Direct band gap
1.4709
eV
DOS at Fermi level
-0.0029
Total magnetisation
29.9993
μB

Additional Information

Prototype ID

ABC3_176_spg63

Decomposition

YFeO3

Computed at

2023-05-14 07:55:42.419426

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: agm005248538).

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 agm005248538
data_agm005248538
_cell_length_a     6.15592
_cell_length_b     6.15592
_cell_length_c     11.84877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.85669
_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
  Y1 Y 0.66667 0.33333 0.23309 1.00000
  Y2 Y 0.33333 0.66667 0.73309 1.00000
  Y3 Y 0.66667 0.33333 0.73309 1.00000
  Y4 Y 0.33333 0.66667 0.23309 1.00000
  Y5 Y 0.00000 0.00000 0.77626 1.00000
  Y6 Y 0.00000 0.00000 0.27626 1.00000
  Fe1 Fe 0.66594 0.00000 0.50094 1.00000
  Fe2 Fe 0.66594 0.66594 0.00094 1.00000
  Fe3 Fe 0.00000 0.33406 0.00094 1.00000
  Fe4 Fe 0.00000 0.66594 0.50094 1.00000
  Fe5 Fe 0.33406 0.33406 0.50094 1.00000
  Fe6 Fe 0.33406 0.00000 0.00094 1.00000
  O1 O 0.66667 0.33333 0.02111 1.00000
  O2 O 0.33333 0.66667 0.52111 1.00000
  O3 O 0.66667 0.33333 0.52111 1.00000
  O4 O 0.33333 0.66667 0.02111 1.00000
  O5 O 0.00000 0.00000 0.97735 1.00000
  O6 O 0.00000 0.00000 0.47735 1.00000
  O7 O 0.36026 0.00000 0.83811 1.00000
  O8 O 0.36026 0.36026 0.33811 1.00000
  O9 O 0.00000 0.63974 0.33811 1.00000
  O10 O 0.00000 0.36026 0.83811 1.00000
  O11 O 0.63974 0.63974 0.83811 1.00000
  O12 O 0.63974 0.00000 0.33811 1.00000
  O13 O 0.30610 0.00000 0.16527 1.00000
  O14 O 0.30610 0.30610 0.66527 1.00000
  O15 O 0.00000 0.69390 0.66527 1.00000
  O16 O 0.00000 0.30610 0.16527 1.00000
  O17 O 0.69390 0.69390 0.16527 1.00000
  O18 O 0.69390 0.00000 0.66527 1.00000
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