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BaCuO2

Alexandria ALEX

Alex-ID: agm005624809 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
BaCuO2
Alex-ID
agm005624809
Elements
3
Sites
8
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
168.49
ų
Cell a
4.5394
Å
Cell b
6.0925
Å
Cell c
6.0925
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuO2
Ba
2.00 · 25.0%
Cu
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2700
eV/atom
Formation energy
-1.7003
eV/atom
Corrected total energy
-45.6005
eV
Raw total energy
-42.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.9622
Total magnetisation
2.0208
μB

Additional Information

Prototype ID

ABC2_1111_spg84

Decomposition

BaCuO2

Computed at

2023-07-13 05:20:54.574681

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: agm005624809).

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 agm005624809
data_agm005624809
_cell_length_a     4.53937
_cell_length_b     6.09249
_cell_length_c     6.09252
_cell_angle_alpha  90.00478
_cell_angle_beta   89.86034
_cell_angle_gamma  90.03335
_cell_volume       168.49483
_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 0.22165 0.73722 0.82388 1.00000
  Ba2 Ba 0.72165 0.23678 0.32434 1.00000
  Cu1 Cu 0.47177 0.23762 0.82566 1.00000
  Cu2 Cu 0.97180 0.23716 0.82310 1.00000
  O1 O 0.22075 0.36128 0.06690 1.00000
  O2 O 0.22265 0.11316 0.58167 1.00000
  O3 O 0.72186 0.47967 0.70006 1.00000
  O4 O 0.72156 0.99464 0.94785 1.00000
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