Sr4FeCu(IrO6)2

Alexandria ALEX

Alex-ID: agm011361663 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr4FeCu(IrO6)2

Alex-ID

agm011361663

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

253.16

Å³

Cell a

5.6593

Cell b

5.6387

Cell c

7.9332

α angle

90.31

β angle

89.92

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4FeCu(IrO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0161

eV/atom

Formation energy

-2.1294

eV/atom

Corrected total energy

-139.1883

Raw total energy

-128.0278

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0038

DOS at Fermi level

4.9998

Total magnetisation

10.9880

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Sr3IrO6 Sr2Ir2O7 Sr2FeIrO6 Sr(CuO2)2 CuO

Computed at

2025-02-05 20:20:54

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: agm011361663).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011361663
data_agm011361663
_cell_length_a     5.65935
_cell_length_b     5.63874
_cell_length_c     7.93317
_cell_angle_alpha  90.30922
_cell_angle_beta   89.91954
_cell_angle_gamma  90.00230
_cell_volume       253.15588
_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 0.00535 0.52314 0.75189 1.00000
  Sr2 Sr 0.49573 0.02517 0.75223 1.00000
  Sr3 Sr 0.99465 0.47686 0.24811 1.00000
  Sr4 Sr 0.50427 0.97483 0.24777 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93985 0.99332 0.75163 1.00000
  O2 O 0.56278 0.49279 0.74155 1.00000
  O3 O 0.06015 0.00668 0.24837 1.00000
  O4 O 0.43722 0.50721 0.25845 1.00000
  O5 O 0.21123 0.27187 0.96752 1.00000
  O6 O 0.27515 0.77012 0.53200 1.00000
  O7 O 0.76814 0.72598 0.46884 1.00000
  O8 O 0.73091 0.21378 0.03474 1.00000
  O9 O 0.78877 0.72813 0.03248 1.00000
  O10 O 0.72485 0.22988 0.46800 1.00000
  O11 O 0.23186 0.27402 0.53116 1.00000
  O12 O 0.26909 0.78622 0.96526 1.00000

Get direct link