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BaLa3CrCuO8

Alexandria ALEX

Alex-ID: agm010982865 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
BaLa3CrCuO8
Alex-ID
agm010982865
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
199.05
ų
Cell a
7.1118
Å
Cell b
7.1118
Å
Cell c
5.4976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa3CrCuO8
Ba
1.00 · 7.1%
La
3.00 · 21.4%
Cr
1.00 · 7.1%
Cu
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-2.9186
eV/atom
Corrected total energy
-111.0141
eV
Raw total energy
-103.3828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1010
eV
DOS at Fermi level
1.5020
Total magnetisation
0.1670
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Ba3Cr2O8 LaCrO3 Ba2CrO4 LaCuO2 La2O3

Computed at

2024-06-24 11:36:41.883908

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: agm010982865).

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 agm010982865
data_agm010982865
_cell_length_a     7.11179
_cell_length_b     7.11179
_cell_length_c     5.49762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.28500
_cell_volume       199.05361
_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 0.14721 0.85279 0.00000 1.00000
  La1 La 0.63898 0.36102 0.50000 1.00000
  La2 La 0.36149 0.63851 0.50000 1.00000
  La3 La 0.86479 0.13521 0.00000 1.00000
  Cr1 Cr 0.50155 0.49845 0.00000 1.00000
  Cu1 Cu 0.00428 0.99572 0.50000 1.00000
  O1 O 0.74182 0.75678 0.74597 1.00000
  O2 O 0.24322 0.25818 0.25403 1.00000
  O3 O 0.74182 0.75678 0.25403 1.00000
  O4 O 0.24322 0.25818 0.74597 1.00000
  O5 O 0.80901 0.19099 0.50000 1.00000
  O6 O 0.34627 0.65373 0.00000 1.00000
  O7 O 0.18843 0.81157 0.50000 1.00000
  O8 O 0.66793 0.33207 0.00000 1.00000
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