Navigation

HEAS Data Platform · Materials Science Database

Sr4Fe(IrO4)3

Alexandria ALEX

Alex-ID: agm010720179 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr4Fe(IrO4)3
Alex-ID
agm010720179
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.60
ų
Cell a
5.6508
Å
Cell b
5.6223
Å
Cell c
7.9516
Å
α angle
89.20
°
β angle
89.90
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Fe(IrO4)3
Sr
4.00 · 20.0%
Fe
1.00 · 5.0%
Ir
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-2.1319
eV/atom
Corrected total energy
-143.9408
eV
Raw total energy
-132.7803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.4180
Total magnetisation
8.6962
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

SrIrO3 Sr2FeIrO6

Computed at

2024-04-22 23:25:45.452024

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: agm010720179).

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 agm010720179
data_agm010720179
_cell_length_a     5.65080
_cell_length_b     5.62227
_cell_length_c     7.95157
_cell_angle_alpha  89.20445
_cell_angle_beta   89.89604
_cell_angle_gamma  89.99471
_cell_volume       252.59882
_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 0.49653 0.47652 0.24119 1.00000
  Sr2 Sr 0.00850 0.02632 0.75787 1.00000
  Sr3 Sr 0.99150 0.97368 0.24213 1.00000
  Sr4 Sr 0.50347 0.52348 0.75881 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  O1 O 0.05278 0.50400 0.25248 1.00000
  O2 O 0.42687 0.01820 0.24950 1.00000
  O3 O 0.94722 0.49600 0.74752 1.00000
  O4 O 0.57313 0.98180 0.75050 1.00000
  O5 O 0.26913 0.26723 0.96922 1.00000
  O6 O 0.19716 0.80153 0.52949 1.00000
  O7 O 0.69885 0.69764 0.46447 1.00000
  O8 O 0.76385 0.23213 0.02593 1.00000
  O9 O 0.73087 0.73277 0.03078 1.00000
  O10 O 0.80284 0.19847 0.47051 1.00000
  O11 O 0.30115 0.30236 0.53553 1.00000
  O12 O 0.23615 0.76787 0.97407 1.00000
Get direct link