material

ScCrC2

ID:

mp-4992

DOI:

10.17188/1208547


Tags: High pressure experimental phase Scandium chromium carbide (1/1/2) - alpha Scandium chromium carbide (1/1/2) - beta

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.343 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
4.85 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.004 321.8
Ag (mp-124) <1 1 1> <0 0 1> 0.009 119.5
C (mp-48) <0 0 1> <0 0 1> 0.010 36.8
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.010 254.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.014 119.5
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.021 258.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.025 229.9
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.027 254.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.030 285.0
Ni (mp-23) <1 1 1> <0 0 1> 0.036 64.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.038 229.9
TiO2 (mp-390) <1 0 0> <1 0 1> 0.057 184.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.060 91.9
Au (mp-81) <1 1 1> <0 0 1> 0.062 119.5
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.062 257.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.064 174.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.070 152.9
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.077 205.9
AlN (mp-661) <1 0 1> <1 0 1> 0.078 215.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.086 264.8
SiC (mp-11714) <1 1 0> <1 0 1> 0.093 215.7
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.098 215.7
C (mp-66) <1 1 0> <1 0 1> 0.101 215.7
C (mp-48) <1 1 1> <0 0 1> 0.102 340.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.117 229.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.122 229.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.123 147.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.124 321.8
Ge (mp-32) <1 1 1> <0 0 1> 0.129 174.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.151 264.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.154 176.5
GaN (mp-804) <1 1 0> <0 0 1> 0.165 147.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.169 257.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.178 88.3
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.179 277.4
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.187 254.8
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.191 215.7
TiO2 (mp-390) <1 1 1> <1 0 1> 0.193 215.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.202 323.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.208 323.6
BN (mp-984) <1 0 0> <1 0 1> 0.220 154.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.223 174.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.226 147.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.229 257.5
Ni (mp-23) <1 1 0> <0 0 1> 0.230 137.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.236 174.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.247 58.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.252 64.4
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.253 258.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
373 158 105 0 0 -0
158 373 105 0 0 -0
105 105 404 0 0 -0
0 0 0 154 -0 0
0 0 0 -0 154 0
-0 -0 -0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
3.4 -1.3 -0.5 0 0 0
-1.3 3.4 -0.5 0 0 0
-0.5 -0.5 2.8 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.5 0
0 0 0 0 0 9.3
Shear Modulus GV
135 GPa
Bulk Modulus KV
209 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
209 GPa
Shear Modulus GVRH
133 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KTe (mp-2072) 0.5952 0.000 2
Li2O2 (mp-841) 0.1949 0.000 2
NaSe (mp-15668) 0.4764 0.000 2
NaS (mp-2400) 0.3919 0.000 2
Y2H2C (mp-644278) 0.6457 0.013 3
Li2CeN2 (mp-8181) 0.5896 0.000 3
Li2ThN2 (mp-27487) 0.5221 0.000 3
LiAgO2 (mp-755585) 0.2135 0.285 3
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 Cr_pv C
Final Energy/Atom
-8.9485 eV
Corrected Energy
-143.1753 eV
-143.1753 eV = -143.1753 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 80374
  • 80373
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium chromium carbide (1/1/2) - beta

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)