material

Sc3InC

ID:

mp-8578

DOI:

10.17188/1309160


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

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
NM
Formation Energy / Atom
-0.673 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
4.59 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 ↑ ↓

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]
Ge (mp-32) <1 0 0> <1 0 0> 0.001 166.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 108.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.002 108.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.003 176.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.005 270.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.007 323.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 83.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.008 108.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 88.1
GaN (mp-804) <0 0 1> <1 1 1> 0.013 36.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.013 323.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.021 166.2
GaN (mp-804) <1 0 1> <1 0 0> 0.023 228.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.025 143.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.026 103.9
CdS (mp-672) <0 0 1> <1 1 1> 0.030 108.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.038 187.0
Cu (mp-30) <1 0 0> <1 0 0> 0.038 103.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.048 166.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.055 117.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.057 251.9
CsI (mp-614603) <1 1 1> <1 1 1> 0.060 108.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.060 88.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.066 143.9
BN (mp-984) <1 1 1> <1 0 0> 0.078 270.1
C (mp-48) <0 0 1> <1 1 1> 0.090 143.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.095 270.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.096 353.2
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.098 235.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.132 323.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.134 108.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.141 187.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.170 166.2
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.172 323.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.172 88.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.175 323.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.181 58.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.183 41.6
C (mp-66) <1 0 0> <1 0 0> 0.189 103.9
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.205 117.5
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.212 264.4
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.224 251.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.226 117.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.237 323.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.241 311.6
Ag (mp-124) <1 1 0> <1 1 0> 0.247 264.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.255 323.2
Al (mp-134) <1 0 0> <1 0 0> 0.255 83.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.264 235.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.267 166.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 41 41 0 0 0
41 210 41 0 0 0
41 41 210 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.8 -0.8 0 0 0
-0.8 5.1 -0.8 0 0 0
-0.8 -0.8 5.1 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
82 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoBPd3 (mp-3693) 0.0000 0.121 3
TmBRh3 (mp-5438) 0.0000 0.000 3
Mn3ZnN (mp-15805) 0.0000 0.000 3
Sc3InB (mp-19726) 0.0000 0.085 3
Y3InC (mp-19817) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.193 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Fe4N (mp-535) 0.0000 0.288 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ni4N (mp-20839) 0.0000 2.017 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 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: C Sc_sv In_d
Final Energy/Atom
-6.8638 eV
Corrected Energy
-34.3188 eV
-34.3188 eV = -34.3188 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50163
Submitted by
User remarks:
  • Scandium indium carbide (3/1/1)

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)