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BaLa2Fe2O7

Alexandria ALEX

Alex-ID: agm005263193 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BaLa2Fe2O7
Alex-ID
agm005263193
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.25
ų
Cell a
10.7557
Å
Cell b
10.7557
Å
Cell c
10.7557
Å
α angle
158.55
°
β angle
158.55
°
γ angle
30.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa2Fe2O7
Ba
1.00 · 8.3%
La
2.00 · 16.7%
Fe
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9367
eV/atom
Corrected total energy
-98.6506
eV
Raw total energy
-88.2685
eV

Electronic Structure

Indirect band gap
1.0152
eV
Direct band gap
1.9531
eV
DOS at Fermi level
-0.0032
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

BaLa2Fe2O7

Computed at

2023-05-05 08:10:13.210600

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: agm005263193).

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 agm005263193
data_agm005263193
_cell_length_a     10.75569
_cell_length_b     10.75569
_cell_length_c     10.75569
_cell_angle_alpha  158.55232
_cell_angle_beta   158.55232
_cell_angle_gamma  30.51416
_cell_volume       166.25320
_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 0.50000 0.50000 0.00000 1.00000
  La1 La 0.68234 0.68234 0.00000 1.00000
  La2 La 0.31766 0.31766 0.00000 1.00000
  Fe1 Fe 0.90213 0.90213 0.00000 1.00000
  Fe2 Fe 0.09787 0.09787 0.00000 1.00000
  O1 O 0.79410 0.79410 0.00000 1.00000
  O2 O 0.20590 0.20590 0.00000 1.00000
  O3 O 0.39265 0.89265 0.50000 1.00000
  O4 O 0.89265 0.39265 0.50000 1.00000
  O5 O 0.60735 0.10735 0.50000 1.00000
  O6 O 0.10735 0.60735 0.50000 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
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