material

SrRuO3

ID:

mp-22390

DOI:

10.17188/1197607


Tags: Strontium ruthenium trioxide High pressure experimental phase Strontium ruthenate(IV) - epitaxial layer, nonmagnetic Strontium ruthenate(IV) Perovskite (Ru,Sr-substituted) Strontium ruthenate(IV) - epitaxial layer, ferromagnetic

Material Details

Final Magnetic Moment
0.012 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.176 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.24 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sr2RuO4 + RuO2
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 56697 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 286.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.004 63.2
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.010 328.6
Mg (mp-153) <1 0 1> <1 1 1> 0.013 282.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.024 95.5
AlN (mp-661) <0 0 1> <0 1 1> 0.029 109.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.033 31.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.034 286.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.036 63.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.050 159.2
Ag (mp-124) <1 1 0> <0 1 0> 0.050 267.4
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.056 328.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.063 159.2
C (mp-48) <0 0 1> <1 0 1> 0.067 109.8
InP (mp-20351) <1 0 0> <0 0 1> 0.067 286.5
GaN (mp-804) <1 0 0> <1 1 0> 0.076 252.6
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.090 273.9
GaN (mp-804) <1 0 1> <1 1 1> 0.115 282.9
Au (mp-81) <1 1 0> <0 1 0> 0.125 267.4
C (mp-66) <1 0 0> <1 1 0> 0.128 63.2
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.129 44.6
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.129 133.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.133 318.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.159 63.2
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.163 212.2
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.167 133.7
AlN (mp-661) <1 1 1> <1 1 1> 0.181 141.4
TiO2 (mp-390) <1 0 0> <0 1 1> 0.181 109.5
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.182 252.6
TiO2 (mp-390) <1 1 0> <1 1 1> 0.196 212.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.197 350.1
Au (mp-81) <1 0 0> <0 0 1> 0.200 159.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.206 31.8
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.208 63.2
BN (mp-984) <1 0 1> <0 1 0> 0.210 178.3
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.211 54.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.214 286.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.216 159.2
C (mp-48) <1 1 0> <0 1 0> 0.221 133.7
ZnO (mp-2133) <1 1 0> <0 1 0> 0.221 89.1
GaN (mp-804) <1 1 0> <0 1 0> 0.222 89.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.240 31.8
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.241 252.6
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.243 70.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.243 159.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.248 159.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.248 159.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.251 286.5
BN (mp-984) <0 0 1> <0 0 1> 0.254 191.0
CdS (mp-672) <1 0 0> <0 1 0> 0.255 312.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
250 117 141 0 0 0
117 286 103 0 0 0
141 103 240 0 0 0
0 0 0 69 0 0
0 0 0 0 85 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.5 -3.1 0 0 0
-1.5 4.5 -1 0 0 0
-3.1 -1 6.4 0 0 0
0 0 0 14.5 0 0
0 0 0 0 11.8 0
0 0 0 0 0 15.2
Shear Modulus GV
72 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaTaO3 (mp-3858) 0.1771 0.000 3
K3ClO (mp-572291) 0.1554 0.000 3
SrHfO3 (mp-3378) 0.0909 0.000 3
SrRuO3 (mp-557273) 0.0519 0.001 3
Sr3SiO (mp-30949) 0.0617 0.000 3
Sr2LuRuO6 (mp-20687) 0.2317 0.000 4
Sr2LuIrO6 (mp-22726) 0.1923 0.000 4
Sr2LuIrO6 (mp-561683) 0.1914 0.000 4
La2MnCoO6 (mp-556835) 0.2265 0.000 4
Sr2LuRuO6 (mp-562038) 0.2291 0.000 4
CaLaFeNiO6 (mvc-8947) 0.2563 0.000 5
CaLaCrFeO6 (mvc-8975) 0.2719 0.028 5
CaLaVFeO6 (mvc-8988) 0.2749 0.013 5
CaLaMnFeO6 (mvc-16539) 0.2614 0.057 5
CaLaMnFeO6 (mp-40066) 0.2834 0.057 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The parameters to obtain large high quality crystals had to be determined by stepwise variation following a common general procedure. The detailed parameters and their effect on the growth are summari [...]
The BFO thin films of varying degrees of (111) orientation were deposited by off-axis rf magnetron sputtering from a two-in. BFO ceramic target, which was synthesized via a solid state reaction rout [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SrRuO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Ru_pv O
Final Energy/Atom
-6.9167 eV
Corrected Energy
-146.7607 eV
-146.7607 eV = -138.3332 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 193855
  • 190462
  • 180909
  • 154896
  • 86939
  • 65691
  • 247468
  • 190464
  • 78317
  • 180908
  • 157113
  • 78628
  • 154894
  • 157116
  • 84279
  • 190463
  • 157117
  • 56697
  • 82977
  • 75561
  • 154895
  • 82978
  • 180907
  • 78627
  • 97368
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User remarks:
  • Strontium ruthenate(IV)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)