Navigation

HEAS Data Platform · Materials Science Database

Y2FeCuO6

Alexandria ALEX

Alex-ID: agm004967390 · Space group: P2_1/c (#14)

Basic Information

Formula
Y2FeCuO6
Alex-ID
agm004967390
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
227.74
ų
Cell a
5.3002
Å
Cell b
5.6397
Å
Cell c
7.6193
Å
α angle
90.00
°
β angle
89.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2FeCuO6
Y
4.00 · 20.0%
Fe
2.00 · 10.0%
Cu
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-2.6665
eV/atom
Corrected total energy
-163.9266
eV
Raw total energy
-150.0331
eV

Electronic Structure

Indirect band gap
0.5767
eV
Direct band gap
0.6229
eV
DOS at Fermi level
-0.3879
Total magnetisation
6.0379
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

YCuO3 YFeO3

Computed at

2022-07-29 22:46:58.786934

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: agm004967390).

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 agm004967390
data_agm004967390
_cell_length_a     5.30018
_cell_length_b     5.63972
_cell_length_c     7.61931
_cell_angle_alpha  90.00000
_cell_angle_beta   89.52183
_cell_angle_gamma  90.00000
_cell_volume       227.74484
_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
  Y1 Y 0.01997 0.92769 0.25055 1.00000
  Y2 Y 0.51997 0.57231 0.75055 1.00000
  Y3 Y 0.98003 0.07231 0.74945 1.00000
  Y4 Y 0.48003 0.42769 0.24945 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  O1 O 0.30455 0.69381 0.05494 1.00000
  O2 O 0.80455 0.80619 0.55494 1.00000
  O3 O 0.69545 0.30619 0.94506 1.00000
  O4 O 0.19545 0.19381 0.44506 1.00000
  O5 O 0.30825 0.69888 0.44302 1.00000
  O6 O 0.80825 0.80112 0.94302 1.00000
  O7 O 0.69175 0.30112 0.55698 1.00000
  O8 O 0.19175 0.19888 0.05698 1.00000
  O9 O 0.89034 0.53746 0.24919 1.00000
  O10 O 0.39034 0.96254 0.74919 1.00000
  O11 O 0.10966 0.46254 0.75081 1.00000
  O12 O 0.60966 0.03746 0.25081 1.00000
Get direct link