material

ScGaO3

ID:

mp-754165

DOI:

10.17188/1289276


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
NM
Formation Energy / Atom
-3.115 eV

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

Energy Above Hull / Atom
0.018 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
4.75 g/cm3

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

Decomposes To
Ga2O3 + Sc2O3
Band Gap
2.700 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

Electronic Structure

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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 182.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 67.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 9.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 9.6
BN (mp-984) <0 0 1> <0 0 1> 0.001 38.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 67.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 114.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 114.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.006 67.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.008 182.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.015 124.5
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.017 268.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.020 28.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.020 95.8
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.021 205.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.027 296.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.028 114.9
Mg (mp-153) <0 0 1> <0 0 1> 0.037 114.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.038 153.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.038 306.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.041 229.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.047 306.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.049 182.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.049 124.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.060 153.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.064 229.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.066 182.0
C (mp-66) <1 1 1> <0 0 1> 0.070 67.0
CdS (mp-672) <0 0 1> <0 0 1> 0.082 182.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.086 239.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.086 67.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.089 95.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.092 182.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.092 157.8
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.100 182.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.101 38.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.103 67.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.116 162.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.120 258.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.122 67.0
Mg (mp-153) <1 0 1> <1 0 1> 0.124 243.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.124 136.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.125 268.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.125 153.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.125 124.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.127 306.5
InP (mp-20351) <1 1 1> <0 0 1> 0.129 182.0
BN (mp-984) <1 1 0> <0 0 1> 0.130 67.0
GaN (mp-804) <0 0 1> <0 0 1> 0.132 114.9
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.133 210.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
283 136 130 0 0 0
136 283 130 0 0 0
130 130 256 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.7 -1.8 0 0 0
-1.7 5.1 -1.8 0 0 0
-1.8 -1.8 5.7 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 13.6
Shear Modulus GV
84 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YWO3 (mvc-15989) 0.1469 0.413 3
AlNiO3 (mvc-14043) 0.1308 0.343 3
YVO3 (mvc-13691) 0.1083 0.154 3
ScFeO3 (mp-769970) 0.1060 0.058 3
ScInO3 (mp-768358) 0.1565 0.074 3
LiFeOF2 (mp-853231) 0.0487 0.087 4
Be3N2 (mp-6977) 0.3065 0.029 2
Zn3N2 (mp-754553) 0.2374 0.011 2
Al2O3 (mp-755483) 0.5486 0.091 2
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 Ga_d O
Final Energy/Atom
-7.5290 eV
Corrected Energy
-79.5041 eV
-79.5041 eV = -75.2903 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)