material

ScGa3

ID:

mp-932

DOI:

10.17188/1281977


Tags: Gallium scandium (3/1)

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
-0.493 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
6.03 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]
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 216.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 152.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 216.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 152.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 88.3
C (mp-48) <0 0 1> <1 1 1> 0.001 206.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 88.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.003 264.3
C (mp-66) <1 1 1> <1 1 1> 0.004 88.3
C (mp-66) <1 1 0> <1 1 0> 0.004 72.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.005 305.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.006 216.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.006 152.9
Mg (mp-153) <1 1 1> <1 0 0> 0.007 271.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.007 206.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.009 216.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.011 216.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 152.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.014 206.0
Si (mp-149) <1 1 1> <1 1 1> 0.016 206.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.019 135.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.027 152.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.028 135.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.031 96.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.032 264.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.033 152.9
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.036 72.1
C (mp-48) <1 1 1> <1 1 0> 0.036 168.2
BN (mp-984) <0 0 1> <1 1 1> 0.038 88.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.045 216.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.045 152.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.047 305.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.049 339.8
GaN (mp-804) <0 0 1> <1 1 1> 0.050 117.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.056 88.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.058 322.8
BN (mp-984) <1 0 0> <1 0 0> 0.059 288.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.060 152.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.065 216.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.066 152.9
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.070 220.8
AlN (mp-661) <1 1 0> <1 1 0> 0.075 216.2
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.076 88.3
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.077 168.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.089 152.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.089 312.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.092 220.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.095 216.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.097 152.9
Te2W (mp-22693) <0 1 1> <1 1 0> 0.099 288.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 47 47 0 0 0
47 124 47 0 0 0
47 47 124 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
10.1 -2.8 -2.8 0 0 0
-2.8 10.1 -2.8 0 0 0
-2.8 -2.8 10.1 0 0 0
0 0 0 31.6 0 0
0 0 0 0 31.6 0
0 0 0 0 0 31.6
Shear Modulus GV
34 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ga_d
Final Energy/Atom
-4.3491 eV
Corrected Energy
-17.3963 eV
-17.3963 eV = -17.3963 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 635343
  • 635332
  • 103958
  • 103959

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)