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Ba6LaCu3O11

Alexandria ALEX

Alex-ID: agm008955844 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba6LaCu3O11
Alex-ID
agm008955844
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
388.62
ų
Cell a
12.2675
Å
Cell b
12.2675
Å
Cell c
8.2034
Å
α angle
80.46
°
β angle
80.46
°
γ angle
18.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6LaCu3O11
Ba
6.00 · 28.6%
La
1.00 · 4.8%
Cu
3.00 · 14.3%
O
11.00 · 52.4%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-2.3894
eV/atom
Corrected total energy
-133.6604
eV
Raw total energy
-125.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.1123
Total magnetisation
0.8891
μB

Additional Information

Prototype ID

AB3C6D11_0_spg8

Decomposition

Ba2CuO3 Ba2Cu2O5 BaLa2O4 BaO

Computed at

2024-04-08 04:24:41

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: agm008955844).

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 agm008955844
data_agm008955844
_cell_length_a     12.26750
_cell_length_b     12.26750
_cell_length_c     8.20335
_cell_angle_alpha  80.46321
_cell_angle_beta   80.46321
_cell_angle_gamma  18.62180
_cell_volume       388.61605
_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 0.48570 0.48570 0.75899 1.00000
  Ba2 Ba 0.48737 0.48737 0.25585 1.00000
  Ba3 Ba 0.69978 0.69978 0.64783 1.00000
  Ba4 Ba 0.69954 0.69954 0.15150 1.00000
  Ba5 Ba 0.31972 0.31972 0.34060 1.00000
  Ba6 Ba 0.31753 0.31753 0.84130 1.00000
  La1 La 0.10097 0.10097 0.94829 1.00000
  Cu1 Cu 0.89391 0.89391 0.05341 1.00000
  Cu2 Cu 0.89554 0.89554 0.55297 1.00000
  Cu3 Cu 0.12673 0.12673 0.43580 1.00000
  O1 O 0.81476 0.81476 0.59151 1.00000
  O2 O 0.81343 0.81343 0.09491 1.00000
  O3 O 0.20936 0.20936 0.39455 1.00000
  O4 O 0.20557 0.20557 0.89714 1.00000
  O5 O 0.97273 0.97273 0.51508 1.00000
  O6 O 0.97029 0.97029 0.01520 1.00000
  O7 O 0.89753 0.89753 0.80139 1.00000
  O8 O 0.89868 0.89868 0.30171 1.00000
  O9 O 0.11470 0.11470 0.22391 1.00000
  O10 O 0.11608 0.11608 0.65939 1.00000
  O11 O 0.55980 0.55980 0.96867 1.00000
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