material

SiRh

ID:

mp-818

DOI:

10.17188/1307944


Tags: Rhodium silicide (1/1) Rhodium silicide (1/1) - B31

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
-0.823 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
7.76 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-7631) <1 0 1> <0 0 1> 0.023 191.5
C (mp-48) <1 1 0> <0 1 1> 0.026 132.7
TePb (mp-19717) <1 1 1> <0 1 0> 0.030 300.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.033 100.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.038 108.1
SiC (mp-11714) <0 0 1> <0 1 0> 0.039 100.1
GaN (mp-804) <0 0 1> <1 0 0> 0.040 36.0
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.043 226.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.044 313.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.046 87.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.053 156.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.063 174.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.069 139.2
C (mp-66) <1 0 0> <1 1 0> 0.076 164.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.094 223.7
GaN (mp-804) <1 1 0> <0 0 1> 0.102 87.0
GaN (mp-804) <1 0 0> <0 1 0> 0.105 100.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.107 52.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.111 139.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.121 252.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.125 313.3
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.130 318.4
Al (mp-134) <1 0 0> <1 1 0> 0.134 82.4
PbS (mp-21276) <1 0 0> <0 1 1> 0.135 291.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.146 278.5
C (mp-48) <0 0 1> <0 1 0> 0.152 80.1
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.153 69.6
LiF (mp-1138) <1 0 0> <1 1 0> 0.155 82.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.158 174.1
WSe2 (mp-1821) <1 1 1> <0 1 1> 0.163 265.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.165 260.4
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.179 247.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.184 226.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.190 313.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.193 120.2
CdTe (mp-406) <1 1 1> <0 1 0> 0.197 300.4
Te2W (mp-22693) <1 1 1> <0 0 1> 0.201 226.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.209 330.7
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.210 291.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.214 180.1
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.217 265.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.218 313.3
InP (mp-20351) <1 1 0> <1 0 0> 0.222 252.2
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.230 206.1
InSb (mp-20012) <1 1 1> <0 1 0> 0.233 300.4
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.241 82.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.244 87.0
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.245 100.1
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.262 140.2
AlN (mp-661) <0 0 1> <0 1 0> 0.266 100.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
403 140 118 0 0 0
140 349 156 0 0 0
118 156 230 0 0 0
0 0 0 107 0 0
0 0 0 0 85 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.8 -1 0 0 0
-0.8 4.3 -2.5 0 0 0
-1 -2.5 6.6 0 0 0
0 0 0 9.3 0 0
0 0 0 0 11.7 0
0 0 0 0 0 9.1
Shear Modulus GV
98 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Si Rh_pv
Final Energy/Atom
-7.2101 eV
Corrected Energy
-57.6805 eV
-57.6805 eV = -57.6805 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79234
  • 182505
  • 182506
  • 650306
  • 108722
  • 650301

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)