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BaIn(Cu3O4)2

Alexandria ALEX

Alex-ID: agm005290204 · Space group: Fm-3m (#225)

Basic Information

Formula
BaIn(Cu3O4)2
Alex-ID
agm005290204
Elements
4
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
206.67
ų
Cell a
6.6363
Å
Cell b
6.6363
Å
Cell c
6.6363
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn(Cu3O4)2
Ba
1.00 · 6.3%
In
1.00 · 6.3%
Cu
6.00 · 37.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
-1.1210
eV/atom
Corrected total energy
-87.2529
eV
Raw total energy
-81.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3043
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6D8_0_spg225

Decomposition

Ba2(CuO2)3 Ba(CuO)2 In2O3 CuO

Computed at

2023-05-07 09:55:34.401299

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: agm005290204).

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 agm005290204
data_agm005290204
_cell_length_a     6.63635
_cell_length_b     6.63635
_cell_length_c     6.63635
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       206.66740
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.00000 1.00000
  Cu5 Cu 0.00000 0.50000 0.00000 1.00000
  Cu6 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.07337 0.64221 0.64221 1.00000
  O2 O 0.64221 0.64221 0.07337 1.00000
  O3 O 0.64221 0.07337 0.64221 1.00000
  O4 O 0.35779 0.35779 0.92663 1.00000
  O5 O 0.64221 0.64221 0.64221 1.00000
  O6 O 0.35779 0.35779 0.35779 1.00000
  O7 O 0.92663 0.35779 0.35779 1.00000
  O8 O 0.35779 0.92663 0.35779 1.00000
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