material

ScRh3

ID:

mp-635

DOI:

10.17188/1279530


Tags: Rhodium scandium (3/1)

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
-0.613 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
9.60 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 26.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 77.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.003 31.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 107.6
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.005 53.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.006 107.6
CdS (mp-672) <0 0 1> <1 1 1> 0.009 107.6
GaN (mp-804) <1 1 0> <1 1 0> 0.010 87.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 62.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.010 43.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.013 77.6
Au (mp-81) <1 0 0> <1 0 0> 0.015 139.7
Au (mp-81) <1 1 0> <1 1 0> 0.016 197.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.018 279.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.029 62.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.030 188.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.030 77.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.031 87.8
CsI (mp-614603) <1 1 1> <1 1 1> 0.032 107.6
C (mp-66) <1 1 0> <1 1 0> 0.035 197.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.051 232.9
Ag (mp-124) <1 0 0> <1 0 0> 0.078 139.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.081 80.7
Ni (mp-23) <1 0 0> <1 0 0> 0.083 62.1
Ag (mp-124) <1 1 0> <1 1 0> 0.085 197.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.091 242.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.092 131.8
CdS (mp-672) <1 1 0> <1 1 0> 0.093 197.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.100 43.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.107 107.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.119 241.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.133 77.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.137 219.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.144 310.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.155 219.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.155 175.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.166 295.0
Mg (mp-153) <1 1 0> <1 1 0> 0.178 87.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.187 131.8
C (mp-48) <1 0 0> <1 1 0> 0.191 175.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.192 139.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.204 77.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.214 186.3
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.218 53.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.225 62.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.234 77.6
InP (mp-20351) <1 0 0> <1 0 0> 0.235 139.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.242 279.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.245 155.3
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.246 153.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 151 151 0 0 0
151 251 151 0 0 0
151 151 251 0 0 0
0 0 0 119 0 0
0 0 0 0 119 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.7 -2.7 0 0 0
-2.7 7.2 -2.7 0 0 0
-2.7 -2.7 7.2 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 8.4
Shear Modulus GV
91 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Rh_pv
Final Energy/Atom
-7.7076 eV
Corrected Energy
-30.8303 eV
-30.8303 eV = -30.8303 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105920
  • 105921
  • 650268

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)