Sr4CaFe2(RuO5)3

Alexandria ALEX

Alex-ID: agm010865335 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr4CaFe2(RuO5)3

Alex-ID

agm010865335

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

310.88

Å³

Cell a

5.5590

Cell b

6.8646

Cell c

8.9424

α angle

105.89

β angle

108.01

γ angle

89.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4CaFe2(RuO5)3

4.00 · 16.0%

1.00 · 4.0%

2.00 · 8.0%

3.00 · 12.0%

15.00 · 60.0%

Energy & Stability

Energy above hull

0.0294

eV/atom

Formation energy

-2.2944

eV/atom

Corrected total energy

-185.2462

Raw total energy

-169.2458

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0029

DOS at Fermi level

9.1203

Total magnetisation

17.5895

μB

Additional Information

Prototype ID

AB2C3D4E15_4_spg2

Decomposition

Sr2FeRuO6 CaRuO3

Computed at

2024-12-19 19:49:13

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: agm010865335).

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 agm010865335
data_agm010865335
_cell_length_a     5.55902
_cell_length_b     6.86463
_cell_length_c     8.94241
_cell_angle_alpha  105.89449
_cell_angle_beta   108.01263
_cell_angle_gamma  89.80742
_cell_volume       310.87948
_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 0.70157 0.29449 0.90456 1.00000
  Sr2 Sr 0.11204 0.89733 0.71551 1.00000
  Sr3 Sr 0.88796 0.10267 0.28449 1.00000
  Sr4 Sr 0.29843 0.70551 0.09544 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.29541 0.19826 0.10061 1.00000
  Fe2 Fe 0.70459 0.80174 0.89939 1.00000
  Ru1 Ru 0.10035 0.39649 0.69880 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.89965 0.60351 0.30120 1.00000
  O1 O 0.76503 0.84676 0.42300 1.00000
  O2 O 0.23497 0.15324 0.57700 1.00000
  O3 O 0.94451 0.61590 0.81160 1.00000
  O4 O 0.05549 0.38410 0.18840 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.57639 0.43342 0.22475 1.00000
  O8 O 0.25197 0.75573 0.38318 1.00000
  O9 O 0.42361 0.56658 0.77525 1.00000
  O10 O 0.74803 0.24427 0.61682 1.00000
  O11 O 0.39854 0.10646 0.30718 1.00000
  O12 O 0.00000 0.50000 0.50000 1.00000
  O13 O 0.60146 0.89354 0.69282 1.00000
  O14 O 0.79572 0.69874 0.10509 1.00000
  O15 O 0.20428 0.30126 0.89491 1.00000

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