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BaLaFe2Cu2O11

Alexandria ALEX

Alex-ID: agm005243704 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
BaLaFe2Cu2O11
Alex-ID
agm005243704
Elements
5
Sites
17
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
242.27
ų
Cell a
5.3513
Å
Cell b
5.3746
Å
Cell c
8.4235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaFe2Cu2O11
Ba
1.00 · 5.9%
La
1.00 · 5.9%
Fe
2.00 · 11.8%
Cu
2.00 · 11.8%
O
11.00 · 64.7%

Energy & Stability

Energy above hull
0.3929
eV/atom
Formation energy
-1.4915
eV/atom
Corrected total energy
-111.9905
eV
Raw total energy
-98.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.9118
Total magnetisation
9.6676
μB

Additional Information

Prototype ID

ABC2D2E11_0_spg25

Decomposition

LaCuO3 Ba(CuO2)2 LaFeO3 Fe2O3 BaO10

Computed at

2023-05-07 11:48:43.849087

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: agm005243704).

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 agm005243704
data_agm005243704
_cell_length_a     5.35129
_cell_length_b     5.37462
_cell_length_c     8.42353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.27048
_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 0.50000 0.75258 1.00000
  La1 La 0.50000 0.00000 0.75447 1.00000
  Fe1 Fe 0.50000 0.50000 0.06046 1.00000
  Fe2 Fe 0.00000 0.00000 0.50910 1.00000
  Cu1 Cu 0.00000 0.00000 0.00366 1.00000
  Cu2 Cu 0.50000 0.50000 0.48930 1.00000
  O1 O 0.74060 0.76054 0.98331 1.00000
  O2 O 0.25940 0.76054 0.98331 1.00000
  O3 O 0.50000 0.50000 0.71451 1.00000
  O4 O 0.25389 0.22815 0.50618 1.00000
  O5 O 0.00000 0.00000 0.73670 1.00000
  O6 O 0.25389 0.77185 0.50618 1.00000
  O7 O 0.74611 0.22815 0.50618 1.00000
  O8 O 0.74611 0.77185 0.50618 1.00000
  O9 O 0.50000 0.50000 0.27323 1.00000
  O10 O 0.74060 0.23946 0.98331 1.00000
  O11 O 0.25940 0.23946 0.98331 1.00000
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