material

Sc3SnC

ID:

mp-16297

DOI:

10.17188/1191762


Tags: Tin scandium 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
-0.790 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
4.73 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 77397 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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 142.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.000 106.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 87.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.001 249.5
C (mp-48) <0 0 1> <1 1 1> 0.002 142.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 164.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.002 267.5
CdS (mp-672) <0 0 1> <1 1 1> 0.008 106.9
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.010 232.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.011 106.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.014 164.6
GaN (mp-804) <0 0 1> <1 1 1> 0.022 35.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.028 58.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.029 41.2
C (mp-66) <1 0 0> <1 0 0> 0.032 102.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.032 185.2
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.042 106.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.044 116.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.048 106.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.055 106.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.057 246.9
Ge (mp-32) <1 0 0> <1 0 0> 0.059 164.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.060 267.5
Al (mp-134) <1 0 0> <1 0 0> 0.062 82.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.063 87.3
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.064 261.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.067 232.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.068 261.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.069 164.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.081 35.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.082 35.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.086 164.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.089 174.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.098 308.6
Mg (mp-153) <1 0 1> <1 0 0> 0.110 226.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.125 320.1
GaN (mp-804) <1 0 1> <1 0 0> 0.128 226.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.129 82.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.130 82.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.135 246.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.147 320.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.151 87.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.153 226.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.156 87.3
InP (mp-20351) <1 1 1> <1 1 1> 0.158 249.5
Mg (mp-153) <0 0 1> <1 1 1> 0.162 35.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.168 261.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.168 349.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.177 142.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.190 102.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 42 42 0 0 0
42 223 42 0 0 0
42 42 223 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
4.8 -0.7 -0.7 0 0 0
-0.7 4.8 -0.7 0 0 0
-0.7 -0.7 4.8 0 0 0
0 0 0 13.2 0 0
0 0 0 0 13.2 0
0 0 0 0 0 13.2
Shear Modulus GV
82 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3GeO (mp-9721) 0.0000 0.000 3
Ca3AsN (mp-7223) 0.0000 0.006 3
SmBRh3 (mp-4982) 0.0000 0.000 3
Ba3PbO (mp-29242) 0.0000 0.000 3
HoBRh3 (mp-3710) 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
Ba3Bi2 (mp-1013736) 0.0000 0.386 2
Ca3P2 (mp-1013547) 0.0000 0.146 2
Sr3As2 (mp-1013559) 0.0000 0.371 2
Ba3As2 (mp-1013560) 0.0000 0.414 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 Sn_d C
Final Energy/Atom
-7.2365 eV
Corrected Energy
-36.1824 eV
-36.1824 eV = -36.1824 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77397
Submitted by
User remarks:
  • Tin scandium 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)