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SrRuO3

Alexandria ALEX

Alex-ID: agm003129130 · Space group: C2/m (#12)

Basic Information

Formula
SrRuO3
Alex-ID
agm003129130
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.84
ų
Cell a
6.7759
Å
Cell b
3.2235
Å
Cell c
6.3924
Å
α angle
104.61
°
β angle
79.83
°
γ angle
90.00
°

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
0.0734
eV/atom
Formation energy
-2.1153
eV/atom
Corrected total energy
-72.8332
eV
Raw total energy
-68.6194
eV

Electronic Structure

Indirect band gap
0.5847
eV
Direct band gap
0.7118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1453_spg12

Decomposition

SrRuO3

Computed at

2015-10-10 04:30:37

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: agm003129130).

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 agm003129130
data_agm003129130
_cell_length_a     6.77587
_cell_length_b     3.22351
_cell_length_c     6.39243
_cell_angle_alpha  104.60547
_cell_angle_beta   79.82505
_cell_angle_gamma  89.99905
_cell_volume       132.84126
_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 0.27979 0.89156 0.11250 1.00000
  Sr2 Sr 0.53253 0.09202 0.51337 1.00000
  O1 O 0.57169 0.42593 0.18116 1.00000
  O2 O 0.90428 0.13212 0.59353 1.00000
  O3 O 0.90808 0.85154 0.03230 1.00000
  O4 O 0.60419 0.74252 0.81426 1.00000
  O5 O 0.20811 0.24117 0.81163 1.00000
  O6 O 0.24069 0.55762 0.44470 1.00000
  Ru1 Ru 0.04947 0.69190 0.71311 1.00000
  Ru2 Ru 0.76286 0.29174 0.91274 1.00000
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