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La3Ce(FeO3)4

Alexandria ALEX

Alex-ID: agm011688198 · Space group: Pm (#6)

Basic Information

Formula
La3Ce(FeO3)4
Alex-ID
agm011688198
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
238.23
ų
Cell a
7.7774
Å
Cell b
5.4469
Å
Cell c
5.6237
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(FeO3)4
La
3.00 · 15.0%
Ce
1.00 · 5.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3306
eV/atom
Formation energy
-2.6104
eV/atom
Corrected total energy
-166.2727
eV
Raw total energy
-146.9132
eV

Electronic Structure

Indirect band gap
0.1802
eV
Direct band gap
0.4288
eV
DOS at Fermi level
0.2872
Total magnetisation
5.1813
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

LaFeO3 CeO2 FeO

Computed at

2024-04-23 00:29:28.326869

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: agm011688198).

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 agm011688198
data_agm011688198
_cell_length_a     7.77742
_cell_length_b     5.44694
_cell_length_c     5.62367
_cell_angle_alpha  89.61365
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.23108
_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
  La1 La 0.50000 0.98880 0.05389 1.00000
  La2 La 0.00000 0.48668 0.44925 1.00000
  La3 La 0.00000 0.01404 0.94655 1.00000
  Ce1 Ce 0.50000 0.51685 0.56665 1.00000
  Fe1 Fe 0.74724 0.00220 0.49980 1.00000
  Fe2 Fe 0.25064 0.49864 0.00162 1.00000
  Fe3 Fe 0.25276 0.00220 0.49980 1.00000
  Fe4 Fe 0.74936 0.49864 0.00162 1.00000
  O1 O 0.78984 0.19373 0.20812 1.00000
  O2 O 0.21326 0.29272 0.69833 1.00000
  O3 O 0.30037 0.79422 0.78115 1.00000
  O4 O 0.69380 0.70190 0.30841 1.00000
  O5 O 0.69963 0.79422 0.78115 1.00000
  O6 O 0.30620 0.70190 0.30841 1.00000
  O7 O 0.21016 0.19373 0.20812 1.00000
  O8 O 0.78674 0.29272 0.69833 1.00000
  O9 O 0.50000 0.42646 0.96955 1.00000
  O10 O 0.50000 0.10672 0.48519 1.00000
  O11 O 0.00000 0.57635 0.01616 1.00000
  O12 O 0.00000 0.91726 0.51787 1.00000
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