material

SiRh

ID:

mp-1483

DOI:

10.17188/1190931


Tags: Rhodium silicide (1/1) Rhodium silicide (1/1) - B20

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
-0.790 eV

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

Energy Above Hull / Atom
0.032 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
8.22 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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]
C (mp-66) <1 1 1> <1 1 1> 0.000 155.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 155.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 290.8
GaN (mp-804) <0 0 1> <1 1 1> 0.004 116.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.006 126.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.006 155.0
Si (mp-149) <1 1 0> <1 1 0> 0.008 126.5
Si (mp-149) <1 1 1> <1 1 1> 0.008 155.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.016 111.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.020 316.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.027 94.9
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.027 116.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.030 201.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.038 94.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.038 116.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.049 178.9
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.063 193.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.073 253.1
InP (mp-20351) <1 0 0> <1 0 0> 0.074 178.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.075 271.2
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.077 271.2
Ni (mp-23) <1 1 0> <1 1 0> 0.077 189.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.080 348.0
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.082 126.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.085 284.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.093 271.2
Ni (mp-23) <1 0 0> <1 0 0> 0.095 111.8
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.100 221.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.104 284.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.105 268.4
Ge (mp-32) <1 1 0> <1 1 0> 0.107 94.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.109 38.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.111 38.7
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.141 126.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.143 253.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.148 271.2
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.151 193.7
BN (mp-984) <0 0 1> <1 1 1> 0.157 38.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.158 89.5
AlN (mp-661) <0 0 1> <1 1 0> 0.165 126.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.175 348.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.175 126.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.199 116.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.201 116.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.201 271.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.208 111.8
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.211 221.4
C (mp-48) <1 0 1> <1 1 0> 0.211 158.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.212 155.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.218 94.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
318 173 173 0 0 0
173 318 173 0 0 0
173 173 318 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.8 -1.8 0 0 0
-1.8 5.1 -1.8 0 0 0
-1.8 -1.8 5.1 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Shear Modulus GV
84 GPa
Bulk Modulus KV
221 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
221 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Si Rh_pv
Final Energy/Atom
-7.1778 eV
Corrected Energy
-57.4223 eV
-57.4223 eV = -57.4223 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43240
  • 79233
  • 182504
  • 24719

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)