Navigation

HEAS Data Platform · Materials Science Database

La2Fe2O5

Alexandria ALEX

Alex-ID: agm005238263 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
La2Fe2O5
Alex-ID
agm005238263
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.27
ų
Cell a
4.1541
Å
Cell b
3.9920
Å
Cell c
7.8512
Å
α angle
95.11
°
β angle
94.53
°
γ angle
89.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Fe2O5
La
2.00 · 22.2%
Fe
2.00 · 22.2%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-2.7664
eV/atom
Corrected total energy
-76.4692
eV
Raw total energy
-67.4917
eV

Electronic Structure

Indirect band gap
1.4728
eV
Direct band gap
1.7461
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B2C5_140_spg1

Decomposition

La3FeO6 FeO Fe

Computed at

2023-04-21 06:02:13.482619

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: agm005238263).

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 agm005238263
data_agm005238263
_cell_length_a     4.15407
_cell_length_b     3.99200
_cell_length_c     7.85124
_cell_angle_alpha  95.11209
_cell_angle_beta   94.53470
_cell_angle_gamma  89.38950
_cell_volume       129.27274
_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
  La1 La 0.99788 0.02720 0.01745 1.00000
  La2 La 0.92159 0.93242 0.53785 1.00000
  Fe1 Fe 0.45761 0.47971 0.75296 1.00000
  Fe2 Fe 0.51345 0.54919 0.24702 1.00000
  O1 O 0.44972 0.97729 0.73390 1.00000
  O2 O 0.51786 0.02030 0.15359 1.00000
  O3 O 0.62949 0.42911 0.49871 1.00000
  O4 O 0.99079 0.50064 0.82400 1.00000
  O5 O 0.02161 0.58417 0.23450 1.00000
Get direct link