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SrRuO3

Alexandria ALEX

Alex-ID: agm003129136 · Space group: C2/m (#12)

Basic Information

Formula
SrRuO3
Alex-ID
agm003129136
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.87
ų
Cell a
13.6447
Å
Cell b
5.7803
Å
Cell c
5.7803
Å
α angle
140.50
°
β angle
145.35
°
γ angle
34.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrRuO3
Ru
2.00 · 20.0%
O
6.00 · 60.0%
Sr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-2.0408
eV/atom
Corrected total energy
-72.0880
eV
Raw total energy
-67.8743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
7.9675
Total magnetisation
-0.0072
μB

Additional Information

Prototype ID

ABC3_1326_spg12

Decomposition

SrRuO3

Computed at

2023-03-26 13:00:33.736098

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: agm003129136).

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 agm003129136
data_agm003129136
_cell_length_a     13.64474
_cell_length_b     5.78033
_cell_length_c     5.78033
_cell_angle_alpha  140.50262
_cell_angle_beta   145.35226
_cell_angle_gamma  34.64774
_cell_volume       140.86730
_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 0.91599 0.95122 0.04878 1.00000
  Ru2 Ru 0.08401 0.04878 0.95122 1.00000
  O1 O 0.82985 0.22180 0.77820 1.00000
  O2 O 0.17015 0.77820 0.22180 1.00000
  O3 O 0.96117 0.36131 0.63869 1.00000
  O4 O 0.03883 0.63869 0.36131 1.00000
  O5 O 0.37217 0.78525 0.21475 1.00000
  O6 O 0.62783 0.21475 0.78525 1.00000
  Sr1 Sr 0.63291 0.99036 0.00964 1.00000
  Sr2 Sr 0.36709 0.00964 0.99036 1.00000
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