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Ba2LaFeCo2O7

Alexandria ALEX

Alex-ID: agm011127010 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
Ba2LaFeCo2O7
Alex-ID
agm011127010
Elements
5
Sites
26
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
395.33
ų
Cell a
12.5410
Å
Cell b
12.5410
Å
Cell c
12.5410
Å
α angle
153.62
°
β angle
153.14
°
γ angle
38.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaFeCo2O7
Ba
4.00 · 15.4%
La
2.00 · 7.7%
Fe
2.00 · 7.7%
Co
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-2.4133
eV/atom
Corrected total energy
-195.1283
eV
Raw total energy
-172.3342
eV

Electronic Structure

Indirect band gap
0.4547
eV
Direct band gap
0.4547
eV
DOS at Fermi level
-0.0701
Total magnetisation
22.0003
μB

Additional Information

Prototype ID

ABC2D2E7_3_spg46

Decomposition

BaLaCo4O7 BaCoO2 Ba6La2Fe4O15 La2O3 Co

Computed at

2025-03-14 08:47:54

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: agm011127010).

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 agm011127010
data_agm011127010
_cell_length_a     12.54105
_cell_length_b     12.54105
_cell_length_c     12.54105
_cell_angle_alpha  153.61687
_cell_angle_beta   153.14438
_cell_angle_gamma  38.00190
_cell_volume       395.32920
_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 0.35814 0.84261 0.50412 1.00000
  Ba2 Ba 0.64186 0.14598 0.48447 1.00000
  Ba3 Ba 0.83849 0.34261 0.48447 1.00000
  Ba4 Ba 0.16151 0.64598 0.50412 1.00000
  La1 La 0.00000 0.49593 0.49593 1.00000
  La2 La 0.50000 0.99593 0.49593 1.00000
  Fe1 Fe 0.81713 0.71734 0.03447 1.00000
  Fe2 Fe 0.18287 0.21734 0.90021 1.00000
  Co1 Co 0.58169 0.57575 0.99811 1.00000
  Co2 Co 0.92236 0.91642 0.99811 1.00000
  Co3 Co 0.07764 0.07575 0.99406 1.00000
  Co4 Co 0.41831 0.41642 0.99406 1.00000
  O1 O 0.68965 0.67986 0.49738 1.00000
  O2 O 0.89924 0.39069 0.78993 1.00000
  O3 O 0.68248 0.17986 0.99021 1.00000
  O4 O 0.21825 0.18624 0.05367 1.00000
  O5 O 0.81618 0.81514 0.49725 1.00000
  O6 O 0.81789 0.31514 0.99896 1.00000
  O7 O 0.10076 0.89069 0.49145 1.00000
  O8 O 0.31752 0.30773 0.49738 1.00000
  O9 O 0.31035 0.80773 0.99021 1.00000
  O10 O 0.63257 0.68624 0.96799 1.00000
  O11 O 0.78175 0.83542 0.96799 1.00000
  O12 O 0.36743 0.33542 0.05367 1.00000
  O13 O 0.18382 0.68107 0.99896 1.00000
  O14 O 0.18211 0.18107 0.49725 1.00000
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