Navigation

HEAS Data Platform · Materials Science Database

Sr3La3Fe2Cu2O13

Alexandria ALEX

Alex-ID: agm010141349 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3La3Fe2Cu2O13
Alex-ID
agm010141349
Elements
5
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
311.15
ų
Cell a
10.5980
Å
Cell b
10.5980
Å
Cell c
5.5198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La3Fe2Cu2O13
Sr
3.00 · 13.0%
La
3.00 · 13.0%
Fe
2.00 · 8.7%
Cu
2.00 · 8.7%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-2.6891
eV/atom
Corrected total energy
-171.4016
eV
Raw total energy
-156.8058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
4.2718
Total magnetisation
9.0342
μB

Additional Information

Prototype ID

A2B2C3D3E13_0_spg38

Decomposition

Sr12Fe8O25 LaFeO3 SrCuO2 Sr(CuO2)2 La3FeO6

Computed at

2024-04-08 11:32:26

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: agm010141349).

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 agm010141349
data_agm010141349
_cell_length_a     10.59799
_cell_length_b     10.59799
_cell_length_c     5.51980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.87567
_cell_volume       311.14863
_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 0.68175 0.31825 0.00000 1.00000
  Sr2 Sr 0.00101 0.99899 0.50000 1.00000
  Sr3 Sr 0.50286 0.49714 0.00000 1.00000
  La1 La 0.17859 0.82141 0.50000 1.00000
  La2 La 0.31944 0.68056 0.00000 1.00000
  La3 La 0.81938 0.18062 0.50000 1.00000
  Fe1 Fe 0.90648 0.09352 0.00000 1.00000
  Fe2 Fe 0.09475 0.90525 0.00000 1.00000
  Cu1 Cu 0.40339 0.59661 0.50000 1.00000
  Cu2 Cu 0.59768 0.40232 0.50000 1.00000
  O1 O 0.80588 0.19412 0.00000 1.00000
  O2 O 0.28937 0.71063 0.50000 1.00000
  O3 O 0.71099 0.28901 0.50000 1.00000
  O4 O 0.19940 0.80060 0.00000 1.00000
  O5 O 0.16288 0.35525 0.25428 1.00000
  O6 O 0.64475 0.83712 0.74572 1.00000
  O7 O 0.64475 0.83712 0.25428 1.00000
  O8 O 0.16288 0.35525 0.74572 1.00000
  O9 O 0.34740 0.16054 0.25946 1.00000
  O10 O 0.83946 0.65260 0.74054 1.00000
  O11 O 0.83946 0.65260 0.25946 1.00000
  O12 O 0.34740 0.16054 0.74054 1.00000
  O13 O 0.00006 0.99994 0.00000 1.00000
Get direct link