material

Sc3AlC

ID:

mp-4079

DOI:

10.17188/1207828


Tags: Scandium aluminium 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
Unknown
Formation Energy / Atom
-0.595 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
3.14 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 ↑ ↓

  • 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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 35.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 35.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 259.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 230.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 162.9
Al (mp-134) <1 0 0> <1 0 0> 0.002 81.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 81.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.010 86.4
InP (mp-20351) <1 1 1> <1 1 1> 0.012 246.8
C (mp-66) <1 0 0> <1 0 0> 0.013 101.8
Mg (mp-153) <0 0 1> <1 1 1> 0.013 35.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.015 57.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.015 40.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.021 305.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.023 162.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.033 105.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.038 86.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.042 305.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.044 141.1
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.044 230.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.053 201.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.060 264.7
C (mp-48) <0 0 1> <1 1 1> 0.061 141.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.064 305.4
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.071 230.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.073 183.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.078 201.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.086 141.1
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.088 141.1
Ni (mp-23) <1 1 0> <1 1 0> 0.088 316.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.093 105.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.094 86.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.097 246.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.107 244.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.113 162.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.116 316.7
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.118 105.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.132 86.4
WS2 (mp-224) <1 1 0> <1 1 1> 0.139 317.4
CdS (mp-672) <0 0 1> <1 1 1> 0.143 105.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.145 345.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.147 244.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.163 162.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.170 162.9
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.190 246.8
GaN (mp-804) <0 0 1> <1 1 1> 0.192 35.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.194 115.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.208 183.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.208 259.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.209 81.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 43 43 0 0 0
43 220 43 0 0 0
43 43 220 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)
4.9 -0.8 -0.8 0 0 0
-0.8 4.9 -0.8 0 0 0
-0.8 -0.8 4.9 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
83 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Al Sc_sv
Final Energy/Atom
-6.9882 eV
Corrected Energy
-34.9410 eV
-34.9410 eV = -34.9410 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50161
  • 606250

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)