Sr4La(FeO3)5
Alexandria ALEXAlex-ID: agm010786404 · Space group: C2/c (#15)
Basic Information
Formula
Sr4La(FeO3)5
Alex-ID
agm010786404
Elements
4
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
600.37
ų
Cell a
9.5748
Å
Cell b
9.5748
Å
Cell c
13.5377
Å
α angle
61.88
°
β angle
61.88
°
γ angle
33.77
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr4La(FeO3)5
Sr
8.00 · 16.0%
La
2.00 · 4.0%
Fe
10.00 · 20.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4514
eV/atom
Corrected total energy
-379.3133
eV
Raw total energy
-330.9146
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
12.5758
Total magnetisation
41.9451
μB
Additional Information
Prototype ID
AB4C5D15_3_spg9
Decomposition
Sr4La(FeO3)5
Computed at
2024-12-04 18:36:35.522664
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: agm010786404).
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 agm010786404
data_agm010786404
_cell_length_a 9.57481
_cell_length_b 9.57481
_cell_length_c 13.53773
_cell_angle_alpha 61.87812
_cell_angle_beta 61.87812
_cell_angle_gamma 33.76926
_cell_volume 600.36507
_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 0.19785 0.20278 0.44947 1.00000
Sr2 Sr 0.39791 0.40074 0.65016 1.00000
Sr3 Sr 0.59926 0.60209 0.84984 1.00000
Sr4 Sr 0.79722 0.80215 0.05053 1.00000
Sr5 Sr 0.60209 0.59926 0.34984 1.00000
Sr6 Sr 0.80215 0.79722 0.55053 1.00000
Sr7 Sr 0.20278 0.19785 0.94947 1.00000
Sr8 Sr 0.40074 0.39791 0.15016 1.00000
La1 La 0.00371 0.99629 0.25000 1.00000
La2 La 0.99629 0.00371 0.75000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.60000 0.60127 0.59932 1.00000
Fe3 Fe 0.79950 0.79943 0.79993 1.00000
Fe4 Fe 0.20050 0.20057 0.20007 1.00000
Fe5 Fe 0.40000 0.39873 0.40068 1.00000
Fe6 Fe 0.79943 0.79950 0.29993 1.00000
Fe7 Fe 0.39873 0.40000 0.90068 1.00000
Fe8 Fe 0.60127 0.60000 0.09932 1.00000
Fe9 Fe 0.00000 0.00000 0.50000 1.00000
Fe10 Fe 0.20057 0.20050 0.70007 1.00000
O1 O 0.69339 0.19485 0.95881 1.00000
O2 O 0.28399 0.80001 0.56637 1.00000
O3 O 0.49391 0.99290 0.75946 1.00000
O4 O 0.89344 0.38302 0.16482 1.00000
O5 O 0.09262 0.59931 0.35793 1.00000
O6 O 0.50609 0.00710 0.24054 1.00000
O7 O 0.10656 0.61698 0.83518 1.00000
O8 O 0.30661 0.80515 0.04119 1.00000
O9 O 0.71601 0.19999 0.43363 1.00000
O10 O 0.90738 0.40069 0.64207 1.00000
O11 O 0.06302 0.13272 0.84941 1.00000
O12 O 0.66617 0.73509 0.45134 1.00000
O13 O 0.86728 0.93698 0.65059 1.00000
O14 O 0.26491 0.33383 0.04866 1.00000
O15 O 0.45500 0.54500 0.25000 1.00000
O16 O 0.13272 0.06302 0.34941 1.00000
O17 O 0.73509 0.66617 0.95134 1.00000
O18 O 0.93698 0.86728 0.15059 1.00000
O19 O 0.33383 0.26491 0.54866 1.00000
O20 O 0.54500 0.45500 0.75000 1.00000
O21 O 0.99290 0.49391 0.25946 1.00000
O22 O 0.59931 0.09262 0.85793 1.00000
O23 O 0.80001 0.28399 0.06637 1.00000
O24 O 0.19485 0.69339 0.45881 1.00000
O25 O 0.38302 0.89344 0.66482 1.00000
O26 O 0.40069 0.90738 0.14207 1.00000
O27 O 0.00710 0.50609 0.74054 1.00000
O28 O 0.19999 0.71601 0.93363 1.00000
O29 O 0.61698 0.10656 0.33518 1.00000
O30 O 0.80515 0.30661 0.54119 1.00000
