material

Sc3RhC4

ID:

mp-567462

DOI:

10.17188/1273886


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
NM
Formation Energy / Atom
-0.495 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
5.05 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sc3C4 + ScRh + C
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
SiC (mp-11714) <1 1 1> <0 1 0> 0.040 274.5
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.041 274.5
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.042 151.5
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.042 244.0
Al (mp-134) <1 0 0> <0 1 0> 0.049 244.0
SiC (mp-7631) <0 0 1> <1 1 -1> 0.053 267.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.057 69.4
SiC (mp-11714) <1 0 0> <1 0 -1> 0.058 251.2
SiC (mp-11714) <0 0 1> <1 1 -1> 0.059 267.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.088 114.7
YAlO3 (mp-3792) <1 1 1> <1 0 -1> 0.104 251.2
ZrO2 (mp-2858) <1 0 -1> <1 1 -1> 0.107 178.3
BN (mp-984) <1 1 0> <0 1 0> 0.124 335.5
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.132 213.5
TiO2 (mp-390) <1 1 1> <0 1 0> 0.137 274.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.145 213.5
BN (mp-984) <0 0 1> <0 1 0> 0.176 213.5
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.186 213.5
KCl (mp-23193) <1 1 1> <0 1 0> 0.189 213.5
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.197 335.5
Cu (mp-30) <1 1 1> <1 1 1> 0.204 114.7
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.224 244.0
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.235 244.0
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.246 213.5
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.254 152.5
Al (mp-134) <1 1 1> <0 1 0> 0.258 335.5
GaN (mp-804) <1 1 0> <1 0 0> 0.260 208.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.263 208.1
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.266 244.0
SiC (mp-8062) <1 1 1> <1 1 0> 0.274 303.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.295 208.1
AlN (mp-661) <1 1 1> <0 1 0> 0.308 335.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.312 303.1
C (mp-66) <1 0 0> <0 1 0> 0.338 213.5
C (mp-48) <0 0 1> <0 1 0> 0.348 152.5
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.353 274.5
GaN (mp-804) <0 0 1> <1 1 0> 0.360 151.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.360 277.4
AlN (mp-661) <0 0 1> <0 1 0> 0.367 274.5
CdS (mp-672) <1 0 0> <1 1 0> 0.376 227.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.378 208.1
Fe2O3 (mp-24972) <1 1 0> <0 1 0> 0.382 122.0
Au (mp-81) <1 1 0> <1 0 1> 0.384 221.1
Ag (mp-124) <1 1 0> <1 0 1> 0.392 221.1
Cu (mp-30) <1 1 0> <1 0 1> 0.394 110.6
PbSe (mp-2201) <1 0 0> <0 1 0> 0.395 274.5
Ni (mp-23) <1 0 0> <0 1 0> 0.408 213.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.412 277.4
CdS (mp-672) <1 1 0> <0 1 0> 0.426 244.0
PbSe (mp-2201) <1 1 0> <1 0 1> 0.432 110.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 97 95 0 -24 0
97 347 107 0 -19 0
95 107 352 0 -21 0
0 0 0 118 0 -7
-24 -19 -21 0 114 0
0 0 0 -7 0 114
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.7 -0.7 0 0.5 0
-0.7 3.4 -0.8 0 0.3 0
-0.7 -0.8 3.3 0 0.3 0
0 0 0 8.5 0 0.5
0.5 0.3 0.3 0 9 0
0 0 0 0.5 0 8.8
Shear Modulus GV
117 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
117 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
178 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc3RuC4 (mp-8996) 0.4201 0.000 3
Sc3RhC4 (mp-1078784) 0.3801 0.006 3
Sc3IrC4 (mp-1092328) 0.3870 0.003 3
Sc3OsC4 (mp-1095043) 0.4132 0.002 3
Sc3IrC4 (mp-570074) 0.1224 0.000 3
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: Sc_sv Rh_pv C
Final Energy/Atom
-8.4019 eV
Corrected Energy
-134.4310 eV
-134.4310 eV = -134.4310 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)