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FeRuO3

Alexandria ALEX

Alex-ID: agm002302787 · Space group: P-1 (#2)

Basic Information

Formula
FeRuO3
Alex-ID
agm002302787
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.46
ų
Cell a
5.0520
Å
Cell b
5.1408
Å
Cell c
5.5857
Å
α angle
63.39
°
β angle
63.56
°
γ angle
60.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRuO3
Ru
2.00 · 20.0%
Fe
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-1.4384
eV/atom
Corrected total energy
-79.6099
eV
Raw total energy
-69.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
3.8128
Total magnetisation
12.0476
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Fe2O3 RuO2 Ru

Computed at

2019-01-09 05:29:28

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: agm002302787).

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 agm002302787
data_agm002302787
_cell_length_a     5.05202
_cell_length_b     5.14081
_cell_length_c     5.58565
_cell_angle_alpha  63.38963
_cell_angle_beta   63.55816
_cell_angle_gamma  60.94946
_cell_volume       108.46146
_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
  Ru1 Ru 0.66092 0.65210 0.02498 1.00000
  Ru2 Ru 0.33908 0.34790 0.97502 1.00000
  Fe1 Fe 0.85407 0.85217 0.43784 1.00000
  Fe2 Fe 0.14593 0.14783 0.56216 1.00000
  O1 O 0.24868 0.55646 0.25971 1.00000
  O2 O 0.93969 0.24553 0.25487 1.00000
  O3 O 0.55793 0.94251 0.24683 1.00000
  O4 O 0.44207 0.05749 0.75317 1.00000
  O5 O 0.06031 0.75447 0.74513 1.00000
  O6 O 0.75132 0.44354 0.74029 1.00000
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