material

Sn2Rh

ID:

mp-565

DOI:

10.17188/1272406


Tags: Rhodium tin (1/2) Rhodium tin (1/2) - HT

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
-0.395 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
9.25 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 211.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.001 159.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.002 112.9
Mg (mp-153) <1 1 0> <1 1 0> 0.006 319.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.017 319.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.019 211.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.022 337.7
Ge (mp-32) <1 1 0> <1 0 0> 0.024 188.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.031 188.1
Cu (mp-30) <1 0 0> <0 0 1> 0.038 168.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.039 225.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.047 188.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.050 212.8
Ni (mp-23) <1 0 0> <0 0 1> 0.065 211.1
GaN (mp-804) <1 1 0> <1 1 0> 0.069 319.3
CdS (mp-672) <1 0 0> <1 1 0> 0.070 319.3
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.076 188.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.081 211.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.084 112.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.096 263.4
GaN (mp-804) <1 0 0> <1 0 1> 0.101 169.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.107 211.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.116 159.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.130 84.4
C (mp-48) <1 0 0> <1 1 1> 0.131 135.8
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.154 203.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.175 188.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.179 112.9
Ni (mp-23) <1 1 0> <1 0 0> 0.179 225.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.201 211.1
TiO2 (mp-390) <1 0 1> <1 0 1> 0.209 282.8
C (mp-48) <1 1 0> <1 0 0> 0.211 301.0
AlN (mp-661) <1 0 0> <1 0 0> 0.213 263.4
C (mp-66) <1 0 0> <0 0 1> 0.218 168.9
CdS (mp-672) <1 1 1> <0 0 1> 0.219 211.1
BN (mp-984) <1 1 1> <1 0 0> 0.220 301.0
Ge (mp-32) <1 0 0> <0 0 1> 0.228 168.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.243 159.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.249 282.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.267 159.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.271 337.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.285 112.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.288 37.6
Al (mp-134) <1 1 1> <1 0 0> 0.291 112.9
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.297 135.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.305 337.7
C (mp-48) <0 0 1> <1 0 1> 0.319 169.7
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.322 203.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.333 211.1
CdS (mp-672) <1 1 0> <1 1 1> 0.354 203.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 72 72 0 0 0
72 189 68 0 0 0
72 68 189 0 0 0
0 0 0 56 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.1 -2.1 0 0 0
-2.1 6.6 -1.6 0 0 0
-2.1 -1.6 6.6 0 0 0
0 0 0 17.8 0 0
0 0 0 0 29.7 0
0 0 0 0 0 29.7
Shear Modulus GV
47 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Sn_d
Final Energy/Atom
-5.5173 eV
Corrected Energy
-33.1039 eV
-33.1039 eV = -33.1039 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650385
  • 105930
  • 650382

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)