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Ba2Y(CuO2)3

Alexandria ALEX

Alex-ID: agm005285190 · Space group: Pmm2 (#25)

Basic Information

Formula
Ba2Y(CuO2)3
Alex-ID
agm005285190
Elements
4
Sites
12
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
179.56
ų
Cell a
3.9134
Å
Cell b
3.8841
Å
Cell c
11.8131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Y(CuO2)3
Ba
2.00 · 16.7%
Y
1.00 · 8.3%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-2.1140
eV/atom
Corrected total energy
-77.9061
eV
Raw total energy
-73.6923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0979
eV
DOS at Fermi level
2.7378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_117_spg25

Decomposition

BaCuO2 Ba2Y(CuO2)4 Ba(CuO)2 Y2O3

Computed at

2023-05-05 07:48:18.568869

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: agm005285190).

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 agm005285190
data_agm005285190
_cell_length_a     3.91340
_cell_length_b     3.88413
_cell_length_c     11.81307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.56049
_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
  Ba1 Ba 0.50000 0.50000 0.82361 1.00000
  Ba2 Ba 0.50000 0.50000 0.16917 1.00000
  Y1 Y 0.50000 0.50000 0.51162 1.00000
  Cu1 Cu 0.00000 0.00000 0.64715 1.00000
  Cu2 Cu 0.00000 0.00000 0.34603 1.00000
  Cu3 Cu 0.00000 0.00000 0.00167 1.00000
  O1 O 0.00000 0.50000 0.00409 1.00000
  O2 O 0.50000 0.00000 0.62978 1.00000
  O3 O 0.50000 0.00000 0.38280 1.00000
  O4 O 0.00000 0.50000 0.59614 1.00000
  O5 O 0.00000 0.00000 0.83858 1.00000
  O6 O 0.00000 0.00000 0.17099 1.00000
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