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Sm3Dy(FeO3)4

Alexandria ALEX

Alex-ID: agm011674635 · Space group: Pm (#6)

Basic Information

Formula
Sm3Dy(FeO3)4
Alex-ID
agm011674635
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
239.16
ų
Cell a
7.7829
Å
Cell b
5.4103
Å
Cell c
5.6798
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy(FeO3)4
Sm
3.00 · 15.0%
Dy
1.00 · 5.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-2.9125
eV/atom
Corrected total energy
-170.3726
eV
Raw total energy
-151.0131
eV

Electronic Structure

Indirect band gap
1.5221
eV
Direct band gap
1.5221
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

DyFeO3 SmFeO3

Computed at

2024-04-22 22:49:22.410195

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: agm011674635).

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 agm011674635
data_agm011674635
_cell_length_a     7.78288
_cell_length_b     5.41029
_cell_length_c     5.67975
_cell_angle_alpha  89.94915
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.16107
_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
  Sm1 Sm 0.50000 0.98408 0.06372 1.00000
  Sm2 Sm 0.00000 0.48328 0.43835 1.00000
  Sm3 Sm 0.00000 0.01737 0.93605 1.00000
  Dy1 Dy 0.50000 0.51881 0.56669 1.00000
  Fe1 Fe 0.74822 0.00066 0.50039 1.00000
  Fe2 Fe 0.25134 0.49940 0.00049 1.00000
  Fe3 Fe 0.25178 0.00066 0.50039 1.00000
  Fe4 Fe 0.74866 0.49940 0.00049 1.00000
  O1 O 0.80274 0.19534 0.19758 1.00000
  O2 O 0.19601 0.30193 0.69966 1.00000
  O3 O 0.30621 0.80023 0.79884 1.00000
  O4 O 0.69115 0.69386 0.30552 1.00000
  O5 O 0.69379 0.80023 0.79884 1.00000
  O6 O 0.30885 0.69386 0.30552 1.00000
  O7 O 0.19726 0.19534 0.19758 1.00000
  O8 O 0.80399 0.30193 0.69966 1.00000
  O9 O 0.50000 0.39635 0.95756 1.00000
  O10 O 0.50000 0.11657 0.46526 1.00000
  O11 O 0.00000 0.60319 0.03510 1.00000
  O12 O 0.00000 0.89749 0.53229 1.00000
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