material

Si3Ru4

ID:

mp-510412

DOI:

10.17188/1262917


Tags: Ruthenium silicide (4/3) Ruthenium(III) silicide

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
-0.553 eV

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

Energy Above Hull / Atom
0.005 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
8.86 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]
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.003 84.5
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.004 147.8
NaCl (mp-22862) <1 0 0> <0 1 1> 0.010 292.3
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.013 209.8
GaN (mp-804) <1 0 0> <0 0 1> 0.016 84.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.017 168.9
BN (mp-984) <1 1 1> <1 0 0> 0.029 272.3
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.040 139.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.059 139.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.060 114.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.061 114.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.073 84.5
GaAs (mp-2534) <1 1 0> <0 1 0> 0.076 139.9
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.077 69.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.122 272.3
Ge (mp-32) <1 1 0> <0 1 0> 0.141 139.9
Al (mp-134) <1 1 0> <0 1 0> 0.156 69.9
AlN (mp-661) <1 1 1> <0 0 1> 0.164 84.5
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.173 139.9
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.190 93.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.197 63.4
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.212 292.3
C (mp-48) <1 1 1> <1 1 1> 0.216 233.0
WS2 (mp-224) <1 1 0> <0 0 1> 0.220 316.8
Ni (mp-23) <1 0 0> <1 0 1> 0.222 186.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.225 84.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.226 337.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.229 168.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.231 232.3
CdS (mp-672) <1 0 0> <0 0 1> 0.231 232.3
LiF (mp-1138) <1 1 0> <0 1 0> 0.244 69.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.248 90.8
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.252 279.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.258 69.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.269 272.3
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.273 279.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.288 316.8
BN (mp-984) <0 0 1> <0 0 1> 0.290 126.7
GaN (mp-804) <1 1 0> <0 0 1> 0.294 147.8
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.295 139.9
KCl (mp-23193) <1 1 1> <1 0 1> 0.307 279.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.308 63.4
Mg (mp-153) <1 0 1> <0 0 1> 0.319 168.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.321 93.2
SiC (mp-11714) <1 0 1> <1 1 0> 0.324 229.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.328 168.9
BN (mp-984) <1 1 0> <1 0 0> 0.335 272.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.341 168.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.348 229.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.356 274.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
296 152 207 0 0 0
152 316 197 0 0 0
207 197 422 0 0 0
0 0 0 118 0 0
0 0 0 0 140 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.4 -2.1 0 0 0
-1.4 4.8 -1.6 0 0 0
-2.1 -1.6 4.1 0 0 0
0 0 0 8.5 0 0
0 0 0 0 7.2 0
0 0 0 0 0 8.4
Shear Modulus GV
107 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
226 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
232 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: Ru_pv Si
Final Energy/Atom
-8.1739 eV
Corrected Energy
-228.8690 eV
-228.8690 eV = -228.8690 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650617
  • 30398

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)