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BaCu4O7

Alexandria ALEX

Alex-ID: agm005288090 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaCu4O7
Alex-ID
agm005288090
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
362.96
ų
Cell a
6.3601
Å
Cell b
6.3601
Å
Cell c
10.3608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu4O7
Ba
2.00 · 8.3%
Cu
8.00 · 33.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.3307
eV/atom
Formation energy
-0.9816
eV/atom
Corrected total energy
-130.0981
eV
Raw total energy
-120.2660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9659
Total magnetisation
12.5399
μB

Additional Information

Prototype ID

AB4C7_52_spg186

Decomposition

Cu5O6 Ba(CuO2)2 CuO5

Computed at

2023-05-10 01:44:00.945281

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: agm005288090).

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 agm005288090
data_agm005288090
_cell_length_a     6.36015
_cell_length_b     6.36015
_cell_length_c     10.36076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       362.95791
_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 0.66667 0.33333 0.52919 1.00000
  Ba2 Ba 0.33333 0.66667 0.02919 1.00000
  Cu1 Cu 0.83129 0.16871 0.19416 1.00000
  Cu2 Cu 0.66258 0.83129 0.69416 1.00000
  Cu3 Cu 0.16871 0.33742 0.69416 1.00000
  Cu4 Cu 0.83129 0.66258 0.19416 1.00000
  Cu5 Cu 0.33742 0.16871 0.19416 1.00000
  Cu6 Cu 0.16871 0.83129 0.69416 1.00000
  Cu7 Cu 0.00000 0.00000 0.44476 1.00000
  Cu8 Cu 0.00000 0.00000 0.94476 1.00000
  O1 O 0.84633 0.15367 0.01443 1.00000
  O2 O 0.69266 0.84633 0.51443 1.00000
  O3 O 0.15367 0.30734 0.51443 1.00000
  O4 O 0.84633 0.69266 0.01443 1.00000
  O5 O 0.30734 0.15367 0.01443 1.00000
  O6 O 0.15367 0.84633 0.51443 1.00000
  O7 O 0.00000 0.00000 0.75729 1.00000
  O8 O 0.00000 0.00000 0.25729 1.00000
  O9 O 0.50581 0.49419 0.23234 1.00000
  O10 O 0.01162 0.50581 0.73234 1.00000
  O11 O 0.49419 0.98838 0.73234 1.00000
  O12 O 0.50581 0.01162 0.23234 1.00000
  O13 O 0.49419 0.50581 0.73234 1.00000
  O14 O 0.98838 0.49419 0.23234 1.00000
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