SrLa2(FeO3)3

Alexandria ALEX

Alex-ID: agm044183835 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

SrLa2(FeO3)3

Alex-ID

agm044183835

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

363.96

Å³

Cell a

5.5774

Cell b

5.5774

Cell c

13.4667

α angle

90.04

β angle

90.04

γ angle

60.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrLa2(FeO3)3

2.00 · 6.7%

4.00 · 13.3%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0428

eV/atom

Formation energy

-2.6866

eV/atom

Corrected total energy

-243.7115

Raw total energy

-214.6723

Electronic Structure

Indirect band gap

0.1519

Direct band gap

0.1716

DOS at Fermi level

1.8072

Total magnetisation

24.0000

μB

Additional Information

Prototype ID

AB2C3D9_11_spg165

Decomposition

LaFeO3 SrLa(FeO3)2

Computed at

2024-10-16 08:55:31.104039

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: agm044183835).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm044183835
data_agm044183835
_cell_length_a     5.57738
_cell_length_b     5.57738
_cell_length_c     13.46665
_cell_angle_alpha  90.04214
_cell_angle_beta   90.04214
_cell_angle_gamma  60.32221
_cell_volume       363.95796
_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
  Sr1 Sr 0.49036 0.50964 0.25000 1.00000
  Sr2 Sr 0.50964 0.49036 0.75000 1.00000
  La1 La 0.83278 0.83493 0.58389 1.00000
  La2 La 0.16507 0.16722 0.91611 1.00000
  La3 La 0.16722 0.16507 0.41611 1.00000
  La4 La 0.83493 0.83278 0.08389 1.00000
  Fe1 Fe 0.83720 0.82990 0.83233 1.00000
  Fe2 Fe 0.16280 0.17010 0.16767 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.17010 0.16280 0.66767 1.00000
  Fe5 Fe 0.50000 0.50000 0.00000 1.00000
  Fe6 Fe 0.82990 0.83720 0.33233 1.00000
  O1 O 0.84338 0.38079 0.07200 1.00000
  O2 O 0.17299 0.71805 0.41380 1.00000
  O3 O 0.52534 0.02258 0.73972 1.00000
  O4 O 0.97742 0.47466 0.76028 1.00000
  O5 O 0.28195 0.82701 0.08620 1.00000
  O6 O 0.61921 0.15662 0.42800 1.00000
  O7 O 0.82701 0.28195 0.58620 1.00000
  O8 O 0.15662 0.61921 0.92800 1.00000
  O9 O 0.47466 0.97742 0.26028 1.00000
  O10 O 0.71805 0.17299 0.91380 1.00000
  O11 O 0.02258 0.52534 0.23972 1.00000
  O12 O 0.38079 0.84338 0.57200 1.00000
  O13 O 0.39870 0.26300 0.07858 1.00000
  O14 O 0.73700 0.60130 0.42142 1.00000
  O15 O 0.06415 0.93585 0.75000 1.00000
  O16 O 0.60130 0.73700 0.92142 1.00000
  O17 O 0.93585 0.06415 0.25000 1.00000
  O18 O 0.26300 0.39870 0.57858 1.00000

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