material

Sc3GaC

ID:

mp-8577

DOI:

10.17188/1309159


Tags: Scandium gallium 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
-0.673 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
3.99 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 0 0> <1 0 0> 0.011 180.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 80.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.019 139.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.023 85.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.024 301.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.032 85.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.040 160.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.045 227.4
Al (mp-134) <1 1 0> <1 1 0> 0.046 255.8
Si (mp-149) <1 1 0> <1 1 0> 0.046 85.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.052 85.3
Mg (mp-153) <0 0 1> <1 1 1> 0.053 34.8
Mg (mp-153) <1 0 0> <1 0 0> 0.054 100.5
InP (mp-20351) <1 1 1> <1 1 1> 0.055 243.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.056 180.9
Mg (mp-153) <1 1 0> <1 1 1> 0.058 174.1
WS2 (mp-224) <1 1 0> <1 1 1> 0.060 313.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.061 85.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.063 255.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.082 80.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.090 301.5
Te2W (mp-22693) <1 0 1> <1 1 0> 0.091 199.0
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.103 174.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.103 255.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.110 180.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.120 34.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.121 34.8
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.122 139.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.136 104.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.140 255.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.143 227.4
Mg (mp-153) <1 1 1> <1 1 1> 0.147 243.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.148 160.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.153 255.8
Al (mp-134) <1 0 0> <1 0 0> 0.157 80.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.158 301.5
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.159 227.4
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.164 140.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.176 243.7
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.184 139.3
LaF3 (mp-905) <1 1 0> <1 1 1> 0.185 278.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.191 312.7
AlN (mp-661) <1 1 0> <1 0 0> 0.196 301.5
AlN (mp-661) <1 0 0> <1 0 0> 0.205 221.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.219 56.8
C (mp-66) <1 0 0> <1 0 0> 0.220 100.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.227 40.2
Cu (mp-30) <1 1 1> <1 1 0> 0.228 113.7
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.230 174.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.231 56.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 36 36 0 0 0
36 229 36 0 0 0
36 36 229 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)
4.6 -0.6 -0.6 0 0 0
-0.6 4.6 -0.6 0 0 0
-0.6 -0.6 4.6 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
86 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Sc_sv Ga_d
Final Energy/Atom
-6.9224 eV
Corrected Energy
-34.6121 eV
-34.6121 eV = -34.6121 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50162

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)