material

Sc2AlC

ID:

mp-13070

DOI:

10.17188/1189366

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Scandium aluminium carbide (2/1/1)

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
-0.438 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.103 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
3.02 g/cm3

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

Decomposes To
Sc3AlC + Sc(AlC)3
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
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]
Al (mp-134) <1 1 1> <0 0 1> 0.002 28.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.003 178.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.004 28.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.005 197.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 9.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.010 248.0
Al (mp-134) <1 0 0> <0 0 1> 0.015 178.7
AlN (mp-661) <1 0 0> <1 0 1> 0.016 252.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.018 65.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.019 65.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.026 178.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.028 65.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 37.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.037 65.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.038 150.4
Ni (mp-23) <1 0 0> <0 0 1> 0.039 197.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.048 235.1
C (mp-66) <1 1 1> <0 0 1> 0.049 65.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.051 225.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.061 150.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.066 94.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.066 150.4
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.073 252.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.074 235.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.074 197.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.077 159.8
Mg (mp-153) <0 0 1> <0 0 1> 0.083 112.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.085 94.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.087 86.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.090 263.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.096 49.6
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.097 85.9
Mg (mp-153) <1 1 0> <0 0 1> 0.097 263.3
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.097 50.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.113 329.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.116 169.3
Au (mp-81) <1 1 1> <0 0 1> 0.123 122.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.134 216.3
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.138 248.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.142 319.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.148 253.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.159 65.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.159 112.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.160 112.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.164 188.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.168 206.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.176 188.1
BN (mp-984) <0 0 1> <0 0 1> 0.194 37.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.195 225.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.197 188.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 57 30 -0 -0 -0
57 175 30 -0 -0 0
30 30 193 0 0 0
0 0 0 42 0 -0
0 0 0 0 42 0
-0 -0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
6.5 -2 -0.7 0 0 0
-2 6.5 -0.7 0 0 0
-0.7 -0.7 5.4 0 0 0
0 0 0 23.8 0 0
0 0 0 0 23.8 0
0 0 0 0 0 17
Shear Modulus GV
57 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Al Sc_sv
Final Energy/Atom
-6.8469 eV
Corrected Energy
-54.7752 eV
-54.7752 eV = -54.7752 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160378

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)