material

SnRh2

ID:

mp-636334

DOI:

10.17188/1279577


Tags: Rhodium tin (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
Non-magnetic
Formation Energy / Atom
-0.365 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
11.00 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]
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.001 96.6
C (mp-48) <1 0 1> <0 1 0> 0.009 140.0
AlN (mp-661) <0 0 1> <1 1 0> 0.017 229.5
InSb (mp-20012) <1 1 1> <1 1 0> 0.023 229.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.030 227.3
CdTe (mp-406) <1 1 1> <1 1 0> 0.033 229.5
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.037 229.5
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.043 212.6
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.046 212.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.053 172.1
Ni (mp-23) <1 1 1> <0 0 1> 0.053 193.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.057 217.4
GaAs (mp-2534) <1 1 1> <1 0 0> 0.065 227.3
Mg (mp-153) <1 0 0> <0 0 1> 0.065 217.4
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.066 229.5
C (mp-48) <0 0 1> <0 1 1> 0.088 42.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.090 217.4
SiC (mp-7631) <0 0 1> <1 0 1> 0.094 308.9
Ni (mp-23) <1 0 0> <1 1 0> 0.095 172.1
SiC (mp-11714) <0 0 1> <1 0 1> 0.101 308.9
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.101 229.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.105 193.3
C (mp-48) <1 0 0> <0 1 0> 0.109 210.0
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.110 140.0
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.115 170.1
GaN (mp-804) <0 0 1> <0 0 1> 0.121 72.5
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.122 136.4
TePb (mp-19717) <1 0 0> <1 0 1> 0.130 257.4
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.138 314.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.144 217.4
Mg (mp-153) <1 0 1> <0 1 0> 0.151 280.0
Ge (mp-32) <1 1 1> <1 0 0> 0.152 227.3
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.152 280.0
BN (mp-984) <0 0 1> <0 0 1> 0.158 120.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.161 227.3
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.163 297.7
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.164 245.0
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.179 308.9
GdScO3 (mp-5690) <1 1 1> <0 1 1> 0.179 212.6
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.189 257.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.190 72.5
C (mp-48) <1 1 0> <0 0 1> 0.195 169.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.198 96.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.201 193.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.201 193.3
SiC (mp-8062) <1 1 1> <1 1 0> 0.205 229.5
PbS (mp-21276) <1 0 0> <0 1 1> 0.213 255.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.216 172.1
PbS (mp-21276) <1 1 0> <0 1 1> 0.216 255.1
LiF (mp-1138) <1 1 0> <0 1 1> 0.217 212.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 115 137 0 0 0
115 286 157 0 0 0
137 157 239 0 0 0
0 0 0 65 0 0
0 0 0 0 51 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
5.8 -0.8 -2.8 0 0 0
-0.8 5.6 -3.2 0 0 0
-2.8 -3.2 7.9 0 0 0
0 0 0 15.5 0 0
0 0 0 0 19.6 0
0 0 0 0 0 22.8
Shear Modulus GV
56 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Sn_d Rh_pv
Final Energy/Atom
-6.6006 eV
Corrected Energy
-79.2075 eV
-79.2075 eV = -79.2075 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105931

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)