material

Sc(AlC)3

ID:

mp-4798

DOI:

10.17188/1208405


Tags: Trialuminium scandium carbide Scandium trialuminium carbide

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
-0.347 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
3.27 g/cm3

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

Decomposes To
Stable
Band Gap
0.029 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 68.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 68.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 68.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 68.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.011 303.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.018 274.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.020 303.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.032 156.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.043 185.9
Te2W (mp-22693) <0 1 1> <1 1 0> 0.043 293.3
Si (mp-149) <1 1 1> <0 0 1> 0.049 156.6
Cu (mp-30) <1 1 1> <0 0 1> 0.055 68.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.055 156.6
GaN (mp-804) <0 0 1> <0 0 1> 0.059 117.4
InP (mp-20351) <1 1 1> <0 0 1> 0.061 185.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.064 127.2
C (mp-66) <1 0 0> <0 0 1> 0.074 205.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.081 156.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.089 244.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.089 264.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.097 282.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.098 117.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.104 225.8
CdS (mp-672) <0 0 1> <0 0 1> 0.105 185.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.126 185.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.131 88.1
BN (mp-984) <1 0 1> <0 0 1> 0.139 283.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.143 264.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.154 127.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.157 293.3
C (mp-48) <1 1 0> <0 0 1> 0.158 234.9
Ag (mp-124) <1 1 0> <1 1 0> 0.192 97.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.203 117.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.203 303.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.204 78.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.205 274.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.206 274.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.207 342.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.210 156.6
CdSe (mp-2691) <1 1 0> <0 0 1> 0.215 274.0
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.217 97.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.219 234.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.221 185.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.221 117.4
C (mp-48) <1 1 1> <1 0 0> 0.226 169.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.228 29.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.229 342.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.235 313.2
Au (mp-81) <1 1 0> <1 1 0> 0.239 97.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.245 234.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
368 101 67 0 0 0
101 368 67 0 0 0
67 67 305 0 0 0
0 0 0 146 0 0
0 0 0 0 146 0
0 0 0 0 0 133
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.5 0 0 0
-0.7 3 -0.5 0 0 0
-0.5 -0.5 3.5 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 7.5
Shear Modulus GV
139 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
138 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
138 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: C Al Sc_sv
Final Energy/Atom
-6.8116 eV
Corrected Energy
-95.3624 eV
-95.3624 eV = -95.3624 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 660402
  • 62308

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)