material

ScInRh2

ID:

mp-867842

DOI:

10.17188/1312207


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
-0.848 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
9.00 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
Fm3m [225]
Hall
-F 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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 208.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 289.4
Ni (mp-23) <1 0 0> <1 0 0> 0.003 208.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 83.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 208.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.013 289.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.017 177.2
C (mp-66) <1 0 0> <1 0 0> 0.029 167.1
C (mp-66) <1 1 1> <1 1 1> 0.030 289.4
Ge (mp-32) <1 0 0> <1 0 0> 0.033 167.1
CdS (mp-672) <0 0 1> <1 1 1> 0.036 289.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.042 177.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.043 289.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.057 334.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.058 334.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.097 167.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.106 144.7
CdS (mp-672) <1 1 1> <1 0 0> 0.121 208.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.131 118.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.137 217.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.154 167.1
WS2 (mp-224) <0 0 1> <1 1 0> 0.165 177.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.166 177.2
C (mp-48) <0 0 1> <1 1 0> 0.175 236.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.181 177.2
Mg (mp-153) <0 0 1> <1 1 0> 0.215 177.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.221 208.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.231 250.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.232 177.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.263 295.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.275 295.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.279 167.1
GaN (mp-804) <0 0 1> <1 1 0> 0.280 177.2
Cu (mp-30) <1 0 0> <1 0 0> 0.281 167.1
Cu (mp-30) <1 1 1> <1 1 1> 0.288 289.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.319 177.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.353 289.4
BN (mp-984) <1 0 1> <1 1 1> 0.369 217.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.374 208.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.377 72.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.385 41.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.393 59.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.395 72.3
AlN (mp-661) <1 0 1> <1 1 0> 0.435 177.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.436 167.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.447 236.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.455 292.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.478 118.1
Al (mp-134) <1 0 0> <1 0 0> 0.496 83.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.506 292.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 105 105 0 0 0
105 235 105 0 0 0
105 105 235 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.8 -1.8 0 0 0
-1.8 5.9 -1.8 0 0 0
-1.8 -1.8 5.9 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
73 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv In_d Rh_pv
Final Energy/Atom
-6.7857 eV
Corrected Energy
-27.1429 eV
-27.1429 eV = -27.1429 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)