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Sr3Ce(FeO3)4

Alexandria ALEX

Alex-ID: agm011237125 · Space group: Cm (#8)

Basic Information

Formula
Sr3Ce(FeO3)4
Alex-ID
agm011237125
Elements
4
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
241.28
ų
Cell a
5.5468
Å
Cell b
5.5468
Å
Cell c
7.8425
Å
α angle
89.73
°
β angle
89.73
°
γ angle
89.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ce(FeO3)4
Sr
3.00 · 15.0%
Ce
1.00 · 5.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.5239
eV/atom
Corrected total energy
-154.8294
eV
Raw total energy
-135.4699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
2.6473
Total magnetisation
17.9996
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Sr8Fe8O23 Sr3Fe3O8 CeO2 Fe2O3

Computed at

2024-05-04 16:48:59.677929

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: agm011237125).

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 agm011237125
data_agm011237125
_cell_length_a     5.54679
_cell_length_b     5.54679
_cell_length_c     7.84247
_cell_angle_alpha  89.73330
_cell_angle_beta   89.73330
_cell_angle_gamma  89.56682
_cell_volume       241.27625
_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 0.25031 0.25031 0.99977 1.00000
  Sr2 Sr 0.75014 0.75014 0.50347 1.00000
  Sr3 Sr 0.25195 0.25195 0.49636 1.00000
  Ce1 Ce 0.72832 0.72832 0.99997 1.00000
  Fe1 Fe 0.74891 0.24743 0.25057 1.00000
  Fe2 Fe 0.24901 0.75189 0.74925 1.00000
  Fe3 Fe 0.75189 0.24901 0.74925 1.00000
  Fe4 Fe 0.24743 0.74891 0.25057 1.00000
  O1 O 0.54599 0.95888 0.77240 1.00000
  O2 O 0.03039 0.46831 0.24483 1.00000
  O3 O 0.72109 0.30750 0.00068 1.00000
  O4 O 0.22323 0.77777 0.49961 1.00000
  O5 O 0.30750 0.72109 0.00068 1.00000
  O6 O 0.77777 0.22323 0.49961 1.00000
  O7 O 0.46831 0.03039 0.24483 1.00000
  O8 O 0.95888 0.54599 0.77240 1.00000
  O9 O 0.02747 0.02747 0.77918 1.00000
  O10 O 0.53927 0.53927 0.26370 1.00000
  O11 O 0.94997 0.94997 0.19667 1.00000
  O12 O 0.47216 0.47216 0.72622 1.00000
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