material

SiRh

ID:

mp-2287

DOI:

10.17188/1199036


Tags: Rhodium 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
-0.805 eV

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

Energy Above Hull / Atom
0.017 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
SiRh
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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
TiO2 (mp-390) <1 0 1> <1 1 -1> 0.013 278.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.018 106.4
CsI (mp-614603) <1 0 0> <1 0 -1> 0.031 307.2
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.036 188.4
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.037 239.3
NdGaO3 (mp-3196) <1 1 0> <1 0 -1> 0.052 307.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.055 155.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.059 70.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.059 70.6
TeO2 (mp-2125) <0 0 1> <1 0 -1> 0.061 128.0
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.064 324.3
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.068 128.0
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.071 153.6
BN (mp-984) <1 1 0> <1 0 1> 0.071 199.5
TeO2 (mp-2125) <0 1 0> <1 0 -1> 0.074 204.8
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.086 207.2
Mg (mp-153) <0 0 1> <0 1 0> 0.088 70.6
PbS (mp-21276) <1 1 1> <0 1 0> 0.088 188.4
TiO2 (mp-2657) <1 0 1> <1 0 -1> 0.102 25.6
InAs (mp-20305) <1 0 0> <0 1 1> 0.109 190.4
CaF2 (mp-2741) <1 0 0> <1 0 -1> 0.110 153.6
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.118 190.4
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 0.126 179.2
BN (mp-984) <1 1 1> <0 1 0> 0.130 235.5
Al2O3 (mp-1143) <1 0 0> <1 1 -1> 0.146 313.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.153 42.5
SiC (mp-8062) <1 0 0> <0 1 1> 0.153 95.2
LiAlO2 (mp-3427) <1 1 0> <1 1 -1> 0.159 139.1
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.161 230.4
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.167 307.2
C (mp-48) <1 0 1> <0 1 0> 0.182 141.3
GaP (mp-2490) <1 0 0> <1 0 -1> 0.184 153.6
ZrO2 (mp-2858) <1 0 1> <1 1 -1> 0.192 173.9
GaP (mp-2490) <1 1 0> <1 0 -1> 0.192 128.0
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.194 253.8
YVO4 (mp-19133) <1 1 1> <0 1 1> 0.200 253.8
LaF3 (mp-905) <1 1 0> <1 1 -1> 0.211 278.2
CaF2 (mp-2741) <1 1 0> <1 0 -1> 0.212 128.0
C (mp-48) <0 0 1> <1 1 -1> 0.213 173.9
TeO2 (mp-2125) <0 1 1> <1 0 -1> 0.219 76.8
GaN (mp-804) <1 0 1> <1 1 -1> 0.223 173.9
GaTe (mp-542812) <1 0 0> <0 1 1> 0.227 222.1
TiO2 (mp-390) <0 0 1> <0 1 1> 0.228 190.4
GaN (mp-804) <1 1 1> <1 0 -1> 0.237 153.6
InAs (mp-20305) <1 1 0> <1 0 1> 0.241 159.6
Ag (mp-124) <1 0 0> <0 0 1> 0.253 85.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.255 21.3
LaAlO3 (mp-2920) <1 0 0> <1 0 -1> 0.260 281.6
Cu (mp-30) <1 0 0> <0 0 1> 0.274 106.4
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.275 159.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
214 136 125 0 45 0
136 386 163 0 -8 0
125 163 321 0 5 0
0 0 0 121 0 -18
45 -8 5 0 92 0
0 0 0 -18 0 106
Compliance Tensor Sij (10-12Pa-1)
8 -2.1 -2 0 -4 0
-2.1 3.8 -1.2 0 1.4 0
-2 -1.2 4.5 0 0.6 0
0 0 0 8.5 0 1.4
-4 1.4 0.6 0 12.9 0
0 0 0 1.4 0 9.7
Shear Modulus GV
97 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: Si Rh_pv
Final Energy/Atom
-7.1927 eV
Corrected Energy
-57.5416 eV
-57.5416 eV = -57.5416 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79235
  • 653588

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)