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YCuO3

Alexandria ALEX

Alex-ID: agm005758032 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
YCuO3
Alex-ID
agm005758032
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
249.83
ų
Cell a
3.7949
Å
Cell b
5.3307
Å
Cell c
12.3497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCuO3
Y
4.00 · 20.0%
Cu
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4579
eV/atom
Corrected total energy
-151.1488
eV
Raw total energy
-142.7213
eV

Electronic Structure

Indirect band gap
0.9274
eV
Direct band gap
1.1353
eV
DOS at Fermi level
-0.0425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_408_spg57

Decomposition

YCuO3

Computed at

2023-07-05 05:05:34.179659

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: agm005758032).

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 agm005758032
data_agm005758032
_cell_length_a     3.79492
_cell_length_b     5.33066
_cell_length_c     12.34967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.82668
_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 0.74573 0.25000 0.91794 1.00000
  Y2 Y 0.74573 0.75000 0.58206 1.00000
  Y3 Y 0.25427 0.75000 0.08206 1.00000
  Y4 Y 0.25427 0.25000 0.41794 1.00000
  Cu1 Cu 0.91161 0.25000 0.17353 1.00000
  Cu2 Cu 0.91161 0.75000 0.32647 1.00000
  Cu3 Cu 0.08839 0.75000 0.82647 1.00000
  Cu4 Cu 0.08839 0.25000 0.67353 1.00000
  O1 O 0.84647 0.50000 0.75000 1.00000
  O2 O 0.15353 0.00000 0.25000 1.00000
  O3 O 0.15353 0.50000 0.25000 1.00000
  O4 O 0.84647 0.00000 0.75000 1.00000
  O5 O 0.25651 0.51017 0.91943 1.00000
  O6 O 0.25651 0.48983 0.58057 1.00000
  O7 O 0.74349 0.01017 0.08057 1.00000
  O8 O 0.74349 0.98983 0.41943 1.00000
  O9 O 0.25651 0.01017 0.58057 1.00000
  O10 O 0.25651 0.98983 0.91943 1.00000
  O11 O 0.74349 0.51017 0.41943 1.00000
  O12 O 0.74349 0.48983 0.08057 1.00000
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