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Ba2Y(Cu2O3)2

Alexandria ALEX

Alex-ID: agm005289282 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2Y(Cu2O3)2
Alex-ID
agm005289282
Elements
4
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
203.84
ų
Cell a
13.8384
Å
Cell b
13.8384
Å
Cell c
3.9136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
164.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Y(Cu2O3)2
Ba
2.00 · 15.4%
Y
1.00 · 7.7%
Cu
4.00 · 30.8%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2595
eV/atom
Formation energy
-1.7989
eV/atom
Corrected total energy
-80.0834
eV
Raw total energy
-75.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0750
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4D6_61_spg65

Decomposition

Ba2Y(CuO2)4 Ba(CuO)2 Y2O3

Computed at

2023-05-06 14:07:42.426359

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: agm005289282).

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 agm005289282
data_agm005289282
_cell_length_a     13.83844
_cell_length_b     13.83844
_cell_length_c     3.91358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  164.21771
_cell_volume       203.84030
_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 0.64354 0.35646 0.50000 1.00000
  Ba2 Ba 0.35646 0.64354 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.20996 0.79004 0.00000 1.00000
  Cu2 Cu 0.79004 0.20996 0.00000 1.00000
  Cu3 Cu 0.06149 0.93851 0.00000 1.00000
  Cu4 Cu 0.93851 0.06149 0.00000 1.00000
  O1 O 0.13873 0.86127 0.00000 1.00000
  O2 O 0.86127 0.13873 0.00000 1.00000
  O3 O 0.05140 0.94860 0.50000 1.00000
  O4 O 0.94860 0.05140 0.50000 1.00000
  O5 O 0.71886 0.28114 0.00000 1.00000
  O6 O 0.28114 0.71886 0.00000 1.00000
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