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Ba2CuO4

Alexandria ALEX

Alex-ID: agm005247455 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2CuO4
Alex-ID
agm005247455
Elements
3
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.88
ų
Cell a
8.4740
Å
Cell b
8.4740
Å
Cell c
8.4740
Å
α angle
142.01
°
β angle
142.01
°
γ angle
54.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuO4
Ba
4.00 · 28.6%
Cu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-2.0066
eV/atom
Corrected total energy
-83.7682
eV
Raw total energy
-78.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.9608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1804_spg123

Decomposition

Ba2Cu2O5 BaO3 BaO

Computed at

2023-05-06 19:01:23.385006

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: agm005247455).

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 agm005247455
data_agm005247455
_cell_length_a     8.47404
_cell_length_b     8.47404
_cell_length_c     8.47404
_cell_angle_alpha  142.01440
_cell_angle_beta   142.01440
_cell_angle_gamma  54.80711
_cell_volume       228.87921
_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 0.87113 0.37113 0.50000 1.00000
  Ba2 Ba 0.37113 0.87113 0.50000 1.00000
  Ba3 Ba 0.62887 0.12887 0.50000 1.00000
  Ba4 Ba 0.12887 0.62887 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19860 0.19860 0.00000 1.00000
  O2 O 0.30149 0.30149 0.00000 1.00000
  O3 O 0.69851 0.69851 0.00000 1.00000
  O4 O 0.75002 0.75002 0.50003 1.00000
  O5 O 0.80140 0.80140 0.00000 1.00000
  O6 O 0.24998 0.24998 0.49997 1.00000
  O7 O 0.75002 0.24998 0.00000 1.00000
  O8 O 0.24998 0.75002 0.00000 1.00000
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