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CaY2(FeO2)4

Alexandria ALEX

Alex-ID: agm005284666 · Space group: C2/m (#12)

Basic Information

Formula
CaY2(FeO2)4
Alex-ID
agm005284666
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.09
ų
Cell a
6.3074
Å
Cell b
6.3074
Å
Cell c
7.4905
Å
α angle
56.15
°
β angle
56.15
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2(FeO2)4
Ca
1.00 · 6.7%
Y
2.00 · 13.3%
Fe
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-2.4884
eV/atom
Corrected total energy
-125.7706
eV
Raw total energy
-109.2202
eV

Electronic Structure

Indirect band gap
2.2755
eV
Direct band gap
2.2941
eV
DOS at Fermi level
0.0000
Total magnetisation
15.9872
μB

Additional Information

Prototype ID

AB2C4D8_142_spg12

Decomposition

CaFe5O6 CaO Y2O3

Computed at

2023-05-06 23:53:37.923039

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: agm005284666).

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 agm005284666
data_agm005284666
_cell_length_a     6.30743
_cell_length_b     6.30743
_cell_length_c     7.49047
_cell_angle_alpha  56.15472
_cell_angle_beta   56.15472
_cell_angle_gamma  60.36670
_cell_volume       198.09177
_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 0.50000 1.00000
  Y1 Y 0.27893 0.27893 0.02095 1.00000
  Y2 Y 0.72107 0.72107 0.97905 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  O1 O 0.17562 0.70710 0.77847 1.00000
  O2 O 0.77121 0.77121 0.26224 1.00000
  O3 O 0.29290 0.82438 0.22153 1.00000
  O4 O 0.75930 0.75930 0.65406 1.00000
  O5 O 0.22879 0.22879 0.73776 1.00000
  O6 O 0.82438 0.29290 0.22153 1.00000
  O7 O 0.70710 0.17562 0.77847 1.00000
  O8 O 0.24070 0.24070 0.34594 1.00000
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