material

ScRh

ID:

mp-1780

DOI:

10.17188/1192699


Tags: Rhodium scandium (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
Unknown
Formation Energy / Atom
-1.042 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
7.24 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]
Cu (mp-30) <1 0 0> <1 0 0> 0.001 52.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 162.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 162.9
C (mp-66) <1 1 0> <1 1 0> 0.002 162.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.004 52.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.006 209.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.012 162.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.020 162.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.020 83.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.023 162.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.030 251.8
BN (mp-984) <1 1 1> <1 0 0> 0.032 136.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.036 281.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.037 127.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.044 162.9
GaN (mp-804) <1 0 1> <1 0 0> 0.045 115.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.049 281.4
TiO2 (mp-390) <1 1 1> <1 0 0> 0.069 324.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.074 44.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.079 162.9
Ag (mp-124) <1 1 0> <1 1 0> 0.085 266.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.094 240.9
SiC (mp-7631) <1 0 0> <1 1 0> 0.105 325.8
AlN (mp-661) <1 1 0> <1 1 0> 0.107 162.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.107 127.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.109 145.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.110 303.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.110 162.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.119 324.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.120 293.2
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.122 163.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.138 104.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.140 162.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.147 133.3
AlN (mp-661) <0 0 1> <1 1 1> 0.148 163.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.156 188.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.161 325.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.163 146.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.176 118.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.183 188.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.187 127.0
Au (mp-81) <1 1 0> <1 1 0> 0.196 266.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.205 104.7
CdS (mp-672) <1 0 1> <1 1 0> 0.224 162.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.229 261.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.234 44.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.240 88.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.243 219.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.248 282.8
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.250 222.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 90 90 0 0 0
90 233 90 0 0 0
90 90 233 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.5 -1.5 0 0 0
-1.5 5.5 -1.5 0 0 0
-1.5 -1.5 5.5 0 0 0
0 0 0 18.4 0 0
0 0 0 0 18.4 0
0 0 0 0 0 18.4
Shear Modulus GV
61 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.31

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
-7.8815 eV
Corrected Energy
-15.7629 eV
-15.7629 eV = -15.7629 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650266
  • 105919

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)