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BaLaFe3CuO7

Alexandria ALEX

Alex-ID: agm010984679 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
BaLaFe3CuO7
Alex-ID
agm010984679
Elements
5
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
392.56
ų
Cell a
6.5246
Å
Cell b
6.5246
Å
Cell c
10.7022
Å
α angle
89.07
°
β angle
89.07
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaFe3CuO7
Ba
2.00 · 7.7%
La
2.00 · 7.7%
Fe
6.00 · 23.1%
Cu
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-2.2174
eV/atom
Corrected total energy
-199.8646
eV
Raw total energy
-173.6345
eV

Electronic Structure

Indirect band gap
0.7210
eV
Direct band gap
0.7363
eV
DOS at Fermi level
-0.3761
Total magnetisation
28.1756
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

LaFeO3 Ba(FeO2)2 Cu

Computed at

2024-06-01 02:54:03.154524

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: agm010984679).

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 agm010984679
data_agm010984679
_cell_length_a     6.52456
_cell_length_b     6.52456
_cell_length_c     10.70216
_cell_angle_alpha  89.07463
_cell_angle_beta   89.07463
_cell_angle_gamma  120.44552
_cell_volume       392.56129
_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 0.33729 0.66288 0.97482 1.00000
  Ba2 Ba 0.66288 0.33729 0.47482 1.00000
  La1 La 0.32615 0.67990 0.37361 1.00000
  La2 La 0.67990 0.32615 0.87361 1.00000
  Fe1 Fe 0.81162 0.16125 0.17472 1.00000
  Fe2 Fe 0.85191 0.67704 0.17753 1.00000
  Fe3 Fe 0.33262 0.19748 0.17572 1.00000
  Fe4 Fe 0.16125 0.81162 0.67472 1.00000
  Fe5 Fe 0.19748 0.33262 0.67572 1.00000
  Fe6 Fe 0.67704 0.85191 0.67753 1.00000
  Cu1 Cu 0.99412 0.99259 0.93285 1.00000
  Cu2 Cu 0.99259 0.99412 0.43285 1.00000
  O1 O 0.51604 0.52656 0.22756 1.00000
  O2 O 0.47868 0.04057 0.25019 1.00000
  O3 O 0.96514 0.48627 0.25543 1.00000
  O4 O 0.52656 0.51604 0.72756 1.00000
  O5 O 0.48627 0.96514 0.75543 1.00000
  O6 O 0.04057 0.47868 0.75019 1.00000
  O7 O 0.74134 0.06562 0.00142 1.00000
  O8 O 0.91680 0.66241 0.00704 1.00000
  O9 O 0.33068 0.23621 0.00118 1.00000
  O10 O 0.06562 0.74134 0.50142 1.00000
  O11 O 0.23621 0.33068 0.50118 1.00000
  O12 O 0.66241 0.91680 0.50704 1.00000
  O13 O 0.00520 0.00339 0.73843 1.00000
  O14 O 0.00339 0.00520 0.23843 1.00000
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