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Ba2YCuO5

Alexandria ALEX

Alex-ID: agm005150145 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2YCuO5
Alex-ID
agm005150145
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
307.29
ų
Cell a
3.6014
Å
Cell b
7.8382
Å
Cell c
11.1851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YCuO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Cu
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-2.5831
eV/atom
Corrected total energy
-125.0149
eV
Raw total energy
-117.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0629
eV
DOS at Fermi level
2.7275
Total magnetisation
4.0491
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

BaY2O4 Ba2Cu2O5 BaO

Computed at

2023-01-17 12:19:58.052019

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: agm005150145).

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 agm005150145
data_agm005150145
_cell_length_a     3.60140
_cell_length_b     7.83815
_cell_length_c     11.18511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.28150
_cell_volume       307.29199
_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 0.87001 0.74002 0.83434 1.00000
  Ba2 Ba 0.11520 0.23041 0.68644 1.00000
  Ba3 Ba 0.12999 0.25998 0.33434 1.00000
  Ba4 Ba 0.88480 0.76959 0.18644 1.00000
  Y1 Y 0.80113 0.60226 0.53206 1.00000
  Y2 Y 0.19887 0.39774 0.03206 1.00000
  Cu1 Cu 0.55055 0.10110 0.93533 1.00000
  Cu2 Cu 0.44945 0.89890 0.43533 1.00000
  O1 O 0.33938 0.67876 0.01214 1.00000
  O2 O 0.67594 0.35189 0.89160 1.00000
  O3 O 0.49772 0.99544 0.78253 1.00000
  O4 O 0.29939 0.59878 0.65801 1.00000
  O5 O 0.95965 0.91930 0.49152 1.00000
  O6 O 0.66062 0.32124 0.51214 1.00000
  O7 O 0.32406 0.64811 0.39160 1.00000
  O8 O 0.50228 0.00456 0.28253 1.00000
  O9 O 0.70061 0.40122 0.15801 1.00000
  O10 O 0.04035 0.08070 0.99152 1.00000
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