material

Sc4C3

ID:

mp-15661

DOI:

10.17188/1191308


Tags: Scandium carbide (4/3)

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
-0.487 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
3.80 g/cm3

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

Decomposes To
Stable
Band Gap
0.327 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
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]
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.000 208.9
Au (mp-81) <1 1 1> <1 1 1> 0.000 90.4
Au (mp-81) <1 1 0> <1 1 0> 0.000 73.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 52.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 261.1
Ni (mp-23) <1 1 0> <1 1 0> 0.001 295.4
Cu (mp-30) <1 1 1> <1 1 1> 0.002 90.4
Cu (mp-30) <1 1 0> <1 1 0> 0.002 73.9
Cu (mp-30) <1 0 0> <1 0 0> 0.002 52.2
Mg (mp-153) <0 0 1> <1 1 1> 0.005 271.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 208.9
Ag (mp-124) <1 1 1> <1 1 1> 0.017 90.4
Ag (mp-124) <1 1 0> <1 1 0> 0.017 73.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.023 295.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.029 271.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.030 271.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.032 261.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.035 271.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.036 221.6
Te2W (mp-22693) <1 1 0> <1 1 0> 0.047 221.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.055 261.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.056 271.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.056 221.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.057 261.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.060 221.6
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.061 221.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.061 261.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.066 90.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.067 271.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.072 208.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.072 221.6
GaSb (mp-1156) <1 1 1> <1 1 1> 0.087 271.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.087 261.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.087 221.6
CdS (mp-672) <1 1 0> <1 1 0> 0.096 147.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.098 261.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.116 271.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.117 221.6
Al (mp-134) <1 0 0> <1 0 0> 0.134 208.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.134 147.7
AlN (mp-661) <0 0 1> <1 1 0> 0.135 295.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.137 104.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.159 261.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.162 221.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.167 261.1
Ge (mp-32) <1 0 0> <1 0 0> 0.177 261.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.180 221.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.191 221.6
BN (mp-984) <1 0 0> <1 0 0> 0.195 156.7
BN (mp-984) <1 1 0> <1 1 1> 0.201 271.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 62 62 0 0 0
62 211 62 0 0 0
62 62 211 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.3 -1.3 0 0 0
-1.3 5.5 -1.3 0 0 0
-1.3 -1.3 5.5 0 0 0
0 0 0 16.2 0 0
0 0 0 0 16.2 0
0 0 0 0 0 16.2
Shear Modulus GV
67 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
28.67 0.00 -0.00
-0.00 28.67 0.00
0.00 -0.00 28.67
Dielectric Tensor εij (total)
76.66 -0.09 -0.03
-0.09 76.75 -0.05
-0.03 -0.06 76.75
Polycrystalline dielectric constant εpoly
(electronic contribution)
28.67
Polycrystalline dielectric constant εpoly
(total)
76.72
Refractive Index n
5.35
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: C Sc_sv
Final Energy/Atom
-8.0577 eV
Corrected Energy
-112.8083 eV
-112.8083 eV = -112.8083 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42760

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)