material

SiRu
ID:

mp-381
DOI:

10.17188/1207468

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.633 eV

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

Energy Above Hull / Atom
0.014 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
8.44 g/cm3

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

Decomposes To
SiRu
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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 ↑ ↓

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]
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 73.3
Ag (mp-124) <1 1 0> <1 1 0> 0.002 24.4
Ag (mp-124) <1 0 0> <1 0 0> 0.002 17.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.003 43.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.003 59.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.007 43.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.011 110.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.012 77.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.030 134.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.035 110.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.038 77.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.043 216.1
Au (mp-81) <1 1 0> <1 1 0> 0.048 24.4
Au (mp-81) <1 0 0> <1 0 0> 0.052 17.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.053 112.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.059 250.7
YVO4 (mp-19133) <1 0 1> <1 1 1> 0.061 209.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.064 110.0
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.069 224.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.070 77.8
Cu (mp-30) <1 1 1> <1 0 0> 0.077 181.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.077 194.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.084 158.9
Cu (mp-30) <1 1 0> <1 1 0> 0.086 36.7
AlN (mp-661) <0 0 1> <1 1 1> 0.089 59.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.094 97.8
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.104 104.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.111 302.5
SiC (mp-11714) <1 0 1> <1 1 1> 0.130 224.6
WS2 (mp-224) <1 1 1> <1 1 1> 0.134 239.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.145 181.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.147 110.0
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.149 256.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.154 194.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.159 250.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.161 194.6
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.166 224.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.168 224.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.171 268.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.171 44.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.173 224.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.173 112.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.174 268.9
CdS (mp-672) <1 0 0> <1 1 0> 0.192 85.6
Ni (mp-23) <1 1 1> <1 0 0> 0.196 190.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.201 77.8
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.204 281.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.209 216.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.210 110.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.214 267.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
484 130 130 0 0 0
130 484 130 0 0 0
130 130 484 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.5 -0.5 0 0 0
-0.5 2.3 -0.5 0 0 0
-0.5 -0.5 2.3 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
115 GPa
Bulk Modulus KV
248 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
248 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
248 GPa
Elastic Anisotropy
0.99
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be2ReCl (mp-631496) 0.0000 1.869 3
GaAs2W (mp-631565) 0.0000 0.894 3
HfGeB2 (mp-631549) 0.0000 2.044 3
PrCdAu2 (mp-867176) 0.0000 0.000 3
LiLa2Ru (mp-867905) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ZrPt (mp-11554) 0.0000 0.173 2
NaH (mp-1009220) 0.0000 0.157 2
LiTl (mp-934) 0.0000 0.000 2
AlOs (mp-875) 0.0000 0.008 2
TlI (mp-23197) 0.0000 0.052 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Ru_pv
Final Energy/Atom
-7.9837 eV
Corrected Energy
-15.9675 eV
-15.9675 eV = -15.9675 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 650627
  • 44616
  • 52086
  • 79230
  • 85207
Submitted by
User remarks:
  • High pressure experimental phase
  • Ruthenium silicide (1/1)

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)