material

Sc2GaC

ID:

mp-16733

DOI:

10.17188/1192129


Tags: High pressure experimental phase Scandium gallium carbide (2/1/1)

Material Details

Final Magnetic Moment
0.014 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
-0.528 eV

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

Energy Above Hull / Atom
0.057 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
4.09 g/cm3

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

Decomposes To
ScGa2 + Sc3GaC + C
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 ↑ ↓

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%)

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-66) <1 1 1> <0 0 1> 0.000 66.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 66.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 180.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 37.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.002 66.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 66.4
Mg (mp-153) <0 0 1> <0 0 1> 0.006 113.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.007 237.0
Al (mp-134) <1 0 0> <0 0 1> 0.012 180.2
Al (mp-134) <1 1 1> <0 0 1> 0.029 28.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.031 151.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.031 265.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.034 66.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 113.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.034 113.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.036 151.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.042 227.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.050 303.4
BN (mp-984) <0 0 1> <0 0 1> 0.051 37.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.053 227.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.055 66.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.058 94.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.060 180.2
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.067 322.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.068 256.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.073 28.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.076 9.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.077 199.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.077 9.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.087 265.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.089 151.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.089 66.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.090 9.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.092 94.8
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.100 247.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.105 94.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.108 227.6
Ni (mp-23) <1 0 0> <0 0 1> 0.111 199.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.114 180.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.116 97.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.119 66.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.123 312.9
C (mp-48) <1 0 0> <1 0 1> 0.128 247.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.130 189.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.135 123.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.136 180.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.145 168.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.149 28.4
Cu (mp-30) <1 1 0> <0 0 1> 0.149 256.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.157 303.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 59 32 0 0 0
59 175 32 0 0 0
32 32 176 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
6.5 -2 -0.8 0 0 0
-2 6.5 -0.8 0 0 0
-0.8 -0.8 6 0 0 0
0 0 0 27.4 0 0
0 0 0 0 27.4 0
0 0 0 0 0 17.2
Shear Modulus GV
53 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdI2 (mp-582619) 0.6834 0.119 2
Cd13I28 (mp-703595) 0.7487 0.033 2
Co3H (mp-1025425) 0.3572 0.000 2
AlCr2C (mp-9956) 0.0310 0.000 3
Hf2SnC (mp-4893) 0.0885 0.000 3
AlV2C (mp-1025497) 0.0656 0.000 3
Ti2GaN (mp-1025550) 0.0822 0.000 3
Ti2AlC (mp-12990) 0.0766 0.000 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: C Sc_sv Ga_d
Final Energy/Atom
-6.7608 eV
Corrected Energy
-54.0864 eV
-54.0864 eV = -54.0864 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160379
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium gallium carbide (2/1/1)

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)