Pr3Er(FeO3)4

Alexandria ALEX

Alex-ID: agm011668993 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Pr3Er(FeO3)4

Alex-ID

agm011668993

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

244.36

Å³

Cell a

7.8503

Cell b

5.4732

Cell c

5.6872

α angle

89.85

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3Er(FeO3)4

3.00 · 15.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0064

eV/atom

Formation energy

-2.8763

eV/atom

Corrected total energy

-169.7896

Raw total energy

-150.4301

Electronic Structure

Indirect band gap

1.4753

Direct band gap

1.4753

DOS at Fermi level

0.0000

Total magnetisation

20.0000

μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Pr3Er2(FeO4)3 PrFeO3 Fe2O3

Computed at

2024-05-04 16:47:50.432327

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: agm011668993).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011668993
data_agm011668993
_cell_length_a     7.85030
_cell_length_b     5.47319
_cell_length_c     5.68725
_cell_angle_alpha  89.85372
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.35855
_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
  Pr1 Pr 0.50000 0.98754 0.05663 1.00000
  Pr2 Pr 0.00000 0.48639 0.44765 1.00000
  Pr3 Pr 0.00000 0.01540 0.94253 1.00000
  Er1 Er 0.50000 0.51905 0.56528 1.00000
  Fe1 Fe 0.74603 0.00164 0.50053 1.00000
  Fe2 Fe 0.25302 0.49867 0.00132 1.00000
  Fe3 Fe 0.25397 0.00164 0.50053 1.00000
  Fe4 Fe 0.74698 0.49867 0.00132 1.00000
  O1 O 0.79602 0.19849 0.20050 1.00000
  O2 O 0.20140 0.29530 0.70530 1.00000
  O3 O 0.30337 0.79172 0.79112 1.00000
  O4 O 0.68999 0.69456 0.30620 1.00000
  O5 O 0.69663 0.79172 0.79112 1.00000
  O6 O 0.31001 0.69456 0.30620 1.00000
  O7 O 0.20398 0.19849 0.20050 1.00000
  O8 O 0.79860 0.29530 0.70530 1.00000
  O9 O 0.50000 0.40833 0.95465 1.00000
  O10 O 0.50000 0.12081 0.47257 1.00000
  O11 O 0.00000 0.59106 0.02882 1.00000
  O12 O 0.00000 0.91068 0.52195 1.00000

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