material

SnRh
ID:

mp-317
DOI:

10.17188/1205847

Tags: High pressure experimental phase Rhodium tin (1/1)

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
-0.466 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
10.39 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
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 76.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 329.5
C (mp-66) <1 0 0> <1 0 0> 0.001 217.4
C (mp-66) <1 1 0> <1 1 0> 0.001 307.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 141.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 141.2
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.006 217.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.007 244.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.010 115.3
AlN (mp-661) <0 0 1> <1 1 1> 0.010 329.5
C (mp-48) <1 0 1> <1 0 0> 0.015 298.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.019 108.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.020 244.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.020 345.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.024 307.5
Mg (mp-153) <0 0 1> <1 1 1> 0.025 141.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.025 153.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.025 188.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.031 298.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.037 27.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.042 217.4
Mg (mp-153) <1 1 0> <1 1 0> 0.043 115.3
C (mp-48) <0 0 1> <1 1 1> 0.056 47.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.059 244.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.060 345.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.061 217.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.066 190.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.067 141.2
KCl (mp-23193) <1 0 0> <1 1 1> 0.073 329.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.082 141.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.089 244.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.098 217.4
Mg (mp-153) <1 1 1> <1 0 0> 0.104 244.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.108 190.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.123 217.4
GaN (mp-804) <1 1 0> <1 1 0> 0.143 115.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.145 153.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.154 190.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.157 108.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.159 345.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.169 244.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.170 192.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.184 38.4
GaN (mp-804) <0 0 1> <1 1 1> 0.198 141.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.199 27.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.209 108.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.217 345.9
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.231 298.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.237 217.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.254 345.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
208 104 104 0 0 0
104 208 104 0 0 0
104 104 208 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.4 -2.4 0 0 0
-2.4 7.2 -2.4 0 0 0
-2.4 -2.4 7.2 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 17.9
Shear Modulus GV
54 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfSn (mp-21328) 0.0363 0.092 2
ZrSb (mp-569671) 0.0307 0.000 2
GaPd (mp-1078526) 0.0529 0.000 2
HfSb (mp-1079914) 0.0402 0.000 2
CoSi (mp-7577) 0.0639 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Sn_d
Final Energy/Atom
-6.1491 eV
Corrected Energy
-49.1927 eV
-49.1927 eV = -49.1927 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 650381
  • 105929
Submitted by
User remarks:
  • High pressure experimental phase
  • Rhodium tin (1/1)

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)