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CaEu(FeO3)4

Alexandria ALEX

Alex-ID: agm005238549 · Space group: P4/mmm (#123)

Basic Information

Formula
CaEu(FeO3)4
Alex-ID
agm005238549
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
220.26
ų
Cell a
5.3710
Å
Cell b
5.3710
Å
Cell c
7.6353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEu(FeO3)4
Ca
1.00 · 5.6%
Eu
1.00 · 5.6%
Fe
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3084
eV/atom
Formation energy
-1.6484
eV/atom
Corrected total energy
-135.2961
eV
Raw total energy
-115.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7461
Total magnetisation
24.8527
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

Eu3Fe5O12 CaO8 Ca(FeO2)2 Fe2O3

Computed at

2023-05-07 16:02:10.029632

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: agm005238549).

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 agm005238549
data_agm005238549
_cell_length_a     5.37102
_cell_length_b     5.37102
_cell_length_c     7.63529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.26151
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.75180 1.00000
  Fe2 Fe 0.00000 0.50000 0.24820 1.00000
  Fe3 Fe 0.50000 0.00000 0.24820 1.00000
  Fe4 Fe 0.50000 0.00000 0.75180 1.00000
  O1 O 0.24792 0.24792 0.25372 1.00000
  O2 O 0.24792 0.24792 0.74628 1.00000
  O3 O 0.75208 0.75208 0.74628 1.00000
  O4 O 0.75208 0.75208 0.25372 1.00000
  O5 O 0.75208 0.24792 0.74628 1.00000
  O6 O 0.75208 0.24792 0.25372 1.00000
  O7 O 0.24792 0.75208 0.74628 1.00000
  O8 O 0.24792 0.75208 0.25372 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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