material

Si2Ru

ID:

mp-569815

DOI:

10.17188/1275278


Tags: Ruthenium silicide (1/2) - beta

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
-0.546 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
6.12 g/cm3

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

Decomposes To
Stable
Band Gap
0.407 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
Cmce [64]
Hall
-C 2bc 2
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]
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.054 213.1
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.082 66.9
LiF (mp-1138) <1 0 0> <0 1 0> 0.088 66.9
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.088 267.7
Si (mp-149) <1 0 0> <0 1 0> 0.092 267.7
Ge (mp-32) <1 0 0> <0 1 0> 0.135 66.9
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.153 133.9
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.181 267.7
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.184 133.9
C (mp-48) <1 0 0> <0 1 1> 0.204 213.1
GaAs (mp-2534) <1 0 0> <0 1 0> 0.219 66.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.237 248.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.270 248.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.275 165.8
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.288 66.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.303 165.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.309 165.8
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.312 200.8
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.315 267.7
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.369 133.9
Mg (mp-153) <1 1 1> <0 1 0> 0.379 267.7
GaP (mp-2490) <1 0 0> <0 1 0> 0.387 267.7
Ag (mp-124) <1 1 1> <1 0 1> 0.414 118.0
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.477 133.9
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.521 267.7
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.534 133.9
ZnO (mp-2133) <1 0 0> <0 1 0> 0.561 267.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.580 248.7
LiF (mp-1138) <1 1 1> <1 0 1> 0.587 118.0
AlN (mp-661) <1 0 1> <0 1 0> 0.591 200.8
Au (mp-81) <1 1 1> <1 0 1> 0.617 118.0
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.640 267.7
GaN (mp-804) <1 1 1> <0 1 0> 0.661 267.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.684 248.7
CdS (mp-672) <1 1 1> <0 1 0> 0.713 267.7
C (mp-66) <1 1 0> <0 0 1> 0.726 248.7
Al2O3 (mp-1143) <1 1 0> <0 1 1> 0.744 106.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.787 251.8
AlN (mp-661) <1 0 0> <0 0 1> 0.795 248.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.820 118.0
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.828 133.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.847 66.9
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.876 133.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.877 133.9
GaTe (mp-542812) <1 0 1> <0 1 0> 0.892 200.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.905 251.8
Ni (mp-23) <1 0 0> <0 0 1> 0.940 248.7
InP (mp-20351) <1 1 0> <0 1 0> 0.995 200.8
NaCl (mp-22862) <1 0 0> <0 1 0> 1.049 66.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 1.133 165.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 103 121 0 0 0
103 283 127 0 0 0
121 127 348 0 0 0
0 0 0 122 0 0
0 0 0 0 102 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.9 0 0 0
-0.9 4.4 -1.3 0 0 0
-0.9 -1.3 3.7 0 0 0
0 0 0 8.2 0 0
0 0 0 0 9.8 0
0 0 0 0 0 8.8
Shear Modulus GV
109 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
108 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Si Ru_pv
Final Energy/Atom
-7.2516 eV
Corrected Energy
-174.0382 eV
-174.0382 eV = -174.0382 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154012

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)