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BaLaFeCoO5

Alexandria ALEX

Alex-ID: agm011140980 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaLaFeCoO5
Alex-ID
agm011140980
Elements
5
Sites
18
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
253.86
ų
Cell a
5.6904
Å
Cell b
5.6904
Å
Cell c
7.8398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaFeCoO5
Ba
2.00 · 11.1%
La
2.00 · 11.1%
Fe
2.00 · 11.1%
Co
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.5719
eV/atom
Corrected total energy
-140.7494
eV
Raw total energy
-124.5125
eV

Electronic Structure

Indirect band gap
0.3398
eV
Direct band gap
0.3405
eV
DOS at Fermi level
0.1792
Total magnetisation
16.0032
μB

Additional Information

Prototype ID

ABCDE5_69_spg129

Decomposition

La3FeO6 BaLa2Fe2O7 Ba6La2Fe4O15 CoO

Computed at

2024-05-10 09:14:51.426629

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: agm011140980).

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 agm011140980
data_agm011140980
_cell_length_a     5.69044
_cell_length_b     5.69044
_cell_length_c     7.83979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.86130
_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 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.75515 1.00000
  Fe2 Fe 0.50000 0.00000 0.24485 1.00000
  Co1 Co 0.00000 0.50000 0.26188 1.00000
  Co2 Co 0.50000 0.00000 0.73812 1.00000
  O1 O 0.00000 0.50000 0.99537 1.00000
  O2 O 0.25477 0.24523 0.30371 1.00000
  O3 O 0.24523 0.25477 0.69629 1.00000
  O4 O 0.25477 0.75477 0.30371 1.00000
  O5 O 0.24523 0.74523 0.69629 1.00000
  O6 O 0.50000 0.00000 0.00463 1.00000
  O7 O 0.74523 0.24523 0.30371 1.00000
  O8 O 0.75477 0.25477 0.69629 1.00000
  O9 O 0.74523 0.75477 0.30371 1.00000
  O10 O 0.75477 0.74523 0.69629 1.00000
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