material

SiRu

ID:

mp-189

DOI:

10.17188/1193602


Tags: Ruthenium silicide (1/1)

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.652 eV

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

Energy Above Hull / Atom
0.000 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
8.03 g/cm3

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

Decomposes To
Stable
Band Gap
0.226 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 180.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.004 273.0
Ni (mp-23) <1 1 0> <1 1 0> 0.004 191.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.008 318.4
Si (mp-149) <1 1 0> <1 1 0> 0.015 127.4
Si (mp-149) <1 1 1> <1 1 1> 0.015 156.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.018 127.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.019 156.0
GaN (mp-804) <0 0 1> <1 1 1> 0.021 117.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.022 292.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.024 350.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.032 90.1
C (mp-66) <1 1 1> <1 1 1> 0.049 156.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.053 112.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.064 127.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.066 156.0
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.074 222.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.079 202.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.091 225.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.094 112.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.099 156.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.100 127.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.103 156.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.123 202.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.137 95.5
AlN (mp-661) <0 0 1> <1 1 0> 0.139 127.4
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.140 117.0
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.145 127.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.146 273.0
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.146 127.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.151 350.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.160 95.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.164 117.0
C (mp-48) <1 0 1> <1 1 0> 0.164 159.2
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.164 195.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.170 270.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.185 127.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.190 156.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.191 286.6
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.194 254.7
InP (mp-20351) <1 0 0> <1 0 0> 0.213 180.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.235 286.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.240 157.6
Ni (mp-23) <1 0 0> <1 0 0> 0.246 112.6
GaTe (mp-542812) <1 0 0> <1 1 0> 0.259 222.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.264 273.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.276 286.6
Ge (mp-32) <1 1 0> <1 1 0> 0.281 95.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.282 112.6
Cu (mp-30) <1 1 1> <1 1 1> 0.283 156.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 162 162 0 0 0
162 290 162 0 0 0
162 162 290 0 0 0
0 0 0 133 0 0
0 0 0 0 133 0
0 0 0 0 0 133
Compliance Tensor Sij (10-12Pa-1)
5.7 -2 -2 0 0 0
-2 5.7 -2 0 0 0
-2 -2 5.7 0 0 0
0 0 0 7.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 7.5
Shear Modulus GV
106 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 1.30269 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.30269 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.30269
Piezoelectric Modulus ‖eijmax
0.75211 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Si Ru_pv
Final Energy/Atom
-7.9979 eV
Corrected Energy
-63.9829 eV
-63.9829 eV = -63.9829 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 85209
  • 79231

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)