material

SiRu2

ID:

mp-10025

DOI:

10.17188/1185061


Tags: Ruthenium silicide (2/1)

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
-0.409 eV

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

Energy Above Hull / Atom
0.025 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
9.54 g/cm3

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

Decomposes To
Ru + 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.040 295.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.051 365.6
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.053 147.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.062 90.3
GaAs (mp-2534) <1 0 0> <0 1 1> 0.072 295.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.081 365.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.095 90.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.099 172.1
Ge (mp-32) <1 1 0> <0 1 0> 0.099 331.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.101 64.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.103 107.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.109 158.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.110 172.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.113 64.5
Ge (mp-32) <1 1 1> <0 0 1> 0.117 172.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.133 277.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.139 86.0
Cu (mp-30) <1 1 1> <0 1 1> 0.156 295.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.157 107.5
Ge (mp-32) <1 0 0> <0 1 1> 0.162 295.9
C (mp-48) <1 1 1> <1 0 1> 0.164 135.4
GaSe (mp-1943) <1 1 0> <0 0 1> 0.168 236.6
Ni (mp-23) <1 1 1> <1 0 0> 0.179 277.9
Al (mp-134) <1 0 0> <0 0 1> 0.184 64.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.190 193.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.190 193.6
Mg (mp-153) <0 0 1> <0 0 1> 0.191 193.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.195 39.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.196 279.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.198 236.6
GaAs (mp-2534) <1 1 0> <0 1 0> 0.199 331.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.201 317.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.202 43.0
GaSe (mp-1943) <1 1 1> <0 0 1> 0.205 236.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.208 258.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.221 279.6
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.239 258.9
Ni (mp-23) <1 1 0> <1 0 0> 0.240 158.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.255 217.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.263 158.8
BN (mp-984) <0 0 1> <0 0 1> 0.271 172.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.281 279.6
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.286 331.0
LiTaO3 (mp-3666) <1 1 1> <0 1 1> 0.288 258.9
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.289 184.9
AlN (mp-661) <1 0 1> <0 0 1> 0.293 193.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.299 150.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.305 150.5
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.307 90.3
BN (mp-984) <1 1 0> <1 0 0> 0.311 198.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
349 187 176 0 0 0
187 416 214 0 0 0
176 214 407 0 0 0
0 0 0 120 0 0
0 0 0 0 125 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.3 -1.1 0 0 0
-1.3 3.7 -1.4 0 0 0
-1.1 -1.4 3.7 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8 0
0 0 0 0 0 13.3
Shear Modulus GV
104 GPa
Bulk Modulus KV
258 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
255 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
257 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Si Ru_pv
Final Energy/Atom
-8.3954 eV
Corrected Energy
-100.7453 eV
-100.7453 eV = -100.7453 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43591

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)