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Y2(CuO2)3

Alexandria ALEX

Alex-ID: agm005508430 · Space group: C2/m (#12)

Basic Information

Formula
Y2(CuO2)3
Alex-ID
agm005508430
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.38
ų
Cell a
18.3958
Å
Cell b
6.5780
Å
Cell c
6.5780
Å
α angle
33.37
°
β angle
26.42
°
γ angle
26.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(CuO2)3
Y
2.00 · 18.2%
Cu
3.00 · 27.3%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2741
eV/atom
Formation energy
-2.0298
eV/atom
Corrected total energy
-77.4832
eV
Raw total energy
-73.2694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
8.1259
Total magnetisation
2.7474
μB

Additional Information

Prototype ID

A2B3C6_199_spg12

Decomposition

Y2O3 CuO

Computed at

2023-03-15 12:44:21.439252

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: agm005508430).

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 agm005508430
data_agm005508430
_cell_length_a     18.39581
_cell_length_b     6.57805
_cell_length_c     6.57805
_cell_angle_alpha  33.36600
_cell_angle_beta   26.42126
_cell_angle_gamma  26.42126
_cell_volume       155.37734
_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 0.43980 0.58591 0.58591 1.00000
  Y2 Y 0.89354 0.41409 0.41409 1.00000
  Cu1 Cu 0.00934 0.98706 0.98706 1.00000
  Cu2 Cu 0.32399 0.01294 0.01294 1.00000
  Cu3 Cu 0.66667 0.00000 0.00000 1.00000
  O1 O 0.22741 0.01512 0.01512 1.00000
  O2 O 0.60499 0.94390 0.94390 1.00000
  O3 O 0.91740 0.98195 0.98195 1.00000
  O4 O 0.10592 0.98488 0.98488 1.00000
  O5 O 0.41593 0.01805 0.01805 1.00000
  O6 O 0.72835 0.05610 0.05610 1.00000
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