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Ba2In(CuO3)2

Alexandria ALEX

Alex-ID: agm004570831 · Space group: R-3m (#166)

Basic Information

Formula
Ba2In(CuO3)2
Alex-ID
agm004570831
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.31
ų
Cell a
5.9632
Å
Cell b
5.9632
Å
Cell c
6.6806
Å
α angle
63.49
°
β angle
63.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In(CuO3)2
Ba
2.00 · 18.2%
In
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-1.8437
eV/atom
Corrected total energy
-64.9644
eV
Raw total energy
-60.7507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5978
Total magnetisation
2.7051
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

BaIn2O4 Ba2(CuO2)3 BaCuO2

Computed at

2022-06-24 12:20:23.305541

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: agm004570831).

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 agm004570831
data_agm004570831
_cell_length_a     5.96319
_cell_length_b     5.96319
_cell_length_c     6.68061
_cell_angle_alpha  63.49308
_cell_angle_beta   63.49308
_cell_angle_gamma  60.00000
_cell_volume       176.30878
_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 0.78186 0.78186 0.65441 1.00000
  Ba2 Ba 0.21814 0.21814 0.34559 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41773 0.41773 0.74681 1.00000
  Cu2 Cu 0.58227 0.58227 0.25319 1.00000
  O1 O 0.75741 0.75741 0.25738 1.00000
  O2 O 0.22781 0.75741 0.25738 1.00000
  O3 O 0.75741 0.22781 0.25738 1.00000
  O4 O 0.24259 0.77219 0.74262 1.00000
  O5 O 0.77219 0.24259 0.74262 1.00000
  O6 O 0.24259 0.24259 0.74262 1.00000
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