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SrRuO3

Alexandria ALEX

Alex-ID: agm003129129 · Space group: P2_1/m (#11)

Basic Information

Formula
SrRuO3
Alex-ID
agm003129129
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
129.93
ų
Cell a
7.0209
Å
Cell b
3.2511
Å
Cell c
6.6077
Å
α angle
90.00
°
β angle
77.97
°
γ angle
117.58
°

Composition

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

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-2.1425
eV/atom
Corrected total energy
-73.1048
eV
Raw total energy
-68.8911
eV

Electronic Structure

Indirect band gap
0.6532
eV
Direct band gap
0.6632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_936_spg11

Decomposition

SrRuO3

Computed at

2015-10-10 04:28:12

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: agm003129129).

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 agm003129129
data_agm003129129
_cell_length_a     7.02093
_cell_length_b     3.25108
_cell_length_c     6.60768
_cell_angle_alpha  89.99918
_cell_angle_beta   77.97137
_cell_angle_gamma  117.58412
_cell_volume       129.93241
_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 0.25176 0.68125 0.10980 1.00000
  Sr2 Sr 0.56057 0.49003 0.51606 1.00000
  O1 O 0.62975 0.05920 0.23179 1.00000
  O2 O 0.84671 0.27621 0.62714 1.00000
  O3 O 0.96563 0.89509 0.99869 1.00000
  O4 O 0.56768 0.49715 0.91695 1.00000
  O5 O 0.24465 0.67413 0.70893 1.00000
  O6 O 0.18261 0.11209 0.39408 1.00000
  Ru1 Ru 0.04493 0.97441 0.68026 1.00000
  Ru2 Ru 0.76741 0.19688 0.94560 1.00000
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