material

SiRh2

ID:

mp-20418

DOI:

10.17188/1195541


Tags: Rhodium silicide (2/1)

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
-0.726 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
9.54 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%)

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]
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.001 218.7
Mg (mp-153) <0 0 1> <1 0 0> 0.004 123.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.012 109.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.013 123.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.013 123.0
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.022 110.4
TePb (mp-19717) <1 0 0> <0 1 1> 0.024 257.5
C (mp-48) <1 1 1> <0 1 0> 0.033 236.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.042 43.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.048 205.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.053 43.7
MgO (mp-1265) <1 0 0> <1 0 1> 0.059 325.3
Mg (mp-153) <1 0 1> <0 1 0> 0.061 266.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.061 262.4
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.062 92.9
TePb (mp-19717) <1 1 0> <0 1 1> 0.072 183.9
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.078 257.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.079 43.7
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.081 88.7
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.086 92.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.090 252.8
Mg (mp-153) <1 1 0> <0 0 1> 0.094 87.5
BN (mp-984) <0 0 1> <0 1 0> 0.095 147.9
Au (mp-81) <1 0 0> <1 0 1> 0.098 139.4
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.099 185.9
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.101 294.3
CsI (mp-614603) <1 1 0> <0 0 1> 0.104 87.5
AlN (mp-661) <1 1 0> <1 0 0> 0.111 82.0
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.111 275.4
CsI (mp-614603) <1 0 0> <1 0 1> 0.113 185.9
GaN (mp-804) <1 1 0> <0 0 1> 0.115 87.5
CdS (mp-672) <1 0 0> <1 1 0> 0.120 202.2
C (mp-48) <0 0 1> <1 0 1> 0.130 232.3
Ag (mp-124) <1 1 0> <0 0 1> 0.140 196.8
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.141 275.4
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.143 236.6
Ag (mp-124) <1 0 0> <1 0 1> 0.164 139.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.168 109.3
Ni (mp-23) <1 0 0> <1 0 1> 0.169 185.9
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.173 205.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.177 153.1
AlN (mp-661) <0 0 1> <0 0 1> 0.178 153.1
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.180 232.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.181 153.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.192 82.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.194 175.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.194 43.7
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.205 325.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.220 205.0
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.230 118.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 204 173 0 0 0
204 338 189 0 0 0
173 189 339 0 0 0
0 0 0 86 0 0
0 0 0 0 121 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
11 -5.1 -2.7 0 0 0
-5.1 6.7 -1.1 0 0 0
-2.7 -1.1 5 0 0 0
0 0 0 11.7 0 0
0 0 0 0 8.3 0
0 0 0 0 0 13.2
Shear Modulus GV
79 GPa
Bulk Modulus KV
226 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
213 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
220 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Si Rh_pv
Final Energy/Atom
-7.4338 eV
Corrected Energy
-89.2061 eV
-89.2061 eV = -89.2061 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43337

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)