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SrCa(RuO3)2

Alexandria ALEX

Alex-ID: agm011663012 · Space group: Cm (#8)

Basic Information

Formula
SrCa(RuO3)2
Alex-ID
agm011663012
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.33
ų
Cell a
5.5542
Å
Cell b
5.5542
Å
Cell c
5.5651
Å
α angle
60.13
°
β angle
119.87
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa(RuO3)2
Sr
1.00 · 10.0%
Ca
1.00 · 10.0%
Ru
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.1859
eV/atom
Corrected total energy
-73.8511
eV
Raw total energy
-69.6373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
4.0764
Total magnetisation
3.9625
μB

Additional Information

Prototype ID

ABC2D6_289_spg1

Decomposition

SrRuO3 CaRuO3

Computed at

2025-03-01 17:42:18

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: agm011663012).

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 agm011663012
data_agm011663012
_cell_length_a     5.55424
_cell_length_b     5.55424
_cell_length_c     5.56508
_cell_angle_alpha  60.12626
_cell_angle_beta   119.87374
_cell_angle_gamma  90.45558
_cell_volume       122.32689
_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 0.25587 0.74413 0.00852 1.00000
  Ca1 Ca 0.73161 0.26839 0.99223 1.00000
  Ru1 Ru 0.49861 0.00124 0.49935 1.00000
  Ru2 Ru 0.99876 0.50139 0.49935 1.00000
  O1 O 0.15034 0.84966 0.40106 1.00000
  O2 O 0.82488 0.17512 0.55447 1.00000
  O3 O 0.30318 0.28854 0.99945 1.00000
  O4 O 0.71146 0.69682 0.99945 1.00000
  O5 O 0.70948 0.68578 0.52266 1.00000
  O6 O 0.31422 0.29052 0.52266 1.00000
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