material

ScRh3C

ID:

mp-10712

DOI:

10.17188/1187308


Tags: Scandium rhodium carbide (1/3/1)

Material Details

Final Magnetic Moment
0.001 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
0.000 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
8.77 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

Electronic Structure

Topological data for ICSD ID 77385 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 262.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 151.8
BN (mp-984) <0 0 1> <1 1 1> 0.003 87.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.004 134.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.006 151.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.010 214.6
GaN (mp-804) <0 0 1> <1 1 1> 0.010 116.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.011 204.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.015 87.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.018 337.3
C (mp-48) <0 0 1> <1 1 1> 0.033 204.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.053 214.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.054 151.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.058 262.3
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.067 310.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.069 87.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.070 214.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.072 87.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.072 151.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.073 303.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.077 303.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.078 262.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.081 95.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.086 95.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.088 87.6
Mg (mp-153) <1 1 1> <1 0 0> 0.101 269.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.109 238.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.110 116.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.111 95.4
C (mp-66) <1 1 1> <1 1 1> 0.111 87.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.112 320.4
C (mp-66) <1 1 0> <1 1 0> 0.112 71.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.114 67.5
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.124 233.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.129 214.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.131 29.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.132 151.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.132 23.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.136 16.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.141 303.5
SiC (mp-11714) <1 1 0> <1 1 0> 0.142 214.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.151 151.8
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.154 219.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.160 310.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.160 219.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.167 166.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.176 204.5
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.181 166.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.187 151.8
Si (mp-149) <1 1 1> <1 1 1> 0.189 204.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
356 144 144 0 0 0
144 356 144 0 0 0
144 144 356 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
3.7 -1.1 -1.1 0 0 0
-1.1 3.7 -1.1 0 0 0
-1.1 -1.1 3.7 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 12.3
Shear Modulus GV
91 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr3GaC (mp-8368) 0.0000 1.498 3
Pr3AlN (mp-20684) 0.0000 1.861 3
MnNF3 (mp-1069166) 0.0000 1.421 3
YBPt3 (mp-1018644) 0.0000 0.096 3
Sm3InN (mp-19716) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Fe4N (mp-535) 0.0000 0.070 2
Sr3Sb2 (mp-1013583) 0.0000 0.378 2
Ni4N (mp-20839) 0.0000 2.019 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.146 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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
-8.0256 eV
Corrected Energy
-40.1281 eV
-40.1281 eV = -40.1281 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77385
Submitted by
User remarks:
  • Scandium rhodium carbide (1/3/1)

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)