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DyEr3(FeO3)4

Alexandria ALEX

Alex-ID: agm011685759 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
DyEr3(FeO3)4
Alex-ID
agm011685759
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
214.68
ų
Cell a
7.3929
Å
Cell b
5.2091
Å
Cell c
5.5746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr3(FeO3)4
Dy
1.00 · 5.0%
Er
3.00 · 15.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
-2.6501
eV/atom
Corrected total energy
-164.6436
eV
Raw total energy
-145.2842
eV

Electronic Structure

Indirect band gap
1.7155
eV
Direct band gap
1.8099
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0289
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

ErFeO3 Dy3Er(FeO3)4

Computed at

2024-04-08 02:32:53

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: agm011685759).

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 agm011685759
data_agm011685759
_cell_length_a     7.39291
_cell_length_b     5.20912
_cell_length_c     5.57456
_cell_angle_alpha  89.99616
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.67958
_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
  Dy1 Dy 0.50000 0.52144 0.57524 1.00000
  Er1 Er 0.50000 0.97773 0.07614 1.00000
  Er2 Er 0.00000 0.47775 0.42295 1.00000
  Er3 Er 0.00000 0.02215 0.92376 1.00000
  Fe1 Fe 0.75070 0.99966 0.49985 1.00000
  Fe2 Fe 0.24948 0.50024 0.99990 1.00000
  Fe3 Fe 0.24930 0.99966 0.49985 1.00000
  Fe4 Fe 0.75052 0.50024 0.99990 1.00000
  O1 O 0.80499 0.19336 0.19401 1.00000
  O2 O 0.19514 0.30722 0.69366 1.00000
  O3 O 0.30341 0.80843 0.80747 1.00000
  O4 O 0.69728 0.69373 0.30458 1.00000
  O5 O 0.69659 0.80843 0.80747 1.00000
  O6 O 0.30272 0.69373 0.30458 1.00000
  O7 O 0.19501 0.19336 0.19401 1.00000
  O8 O 0.80486 0.30722 0.69366 1.00000
  O9 O 0.50000 0.38800 0.96632 1.00000
  O10 O 0.50000 0.10777 0.46308 1.00000
  O11 O 0.00000 0.61229 0.03639 1.00000
  O12 O 0.00000 0.88759 0.53717 1.00000
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