material

Sc2O3

ID:

mp-755313

DOI:

10.17188/1289897


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
Non-magnetic
Formation Energy / Atom
-3.947 eV

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

Energy Above Hull / Atom
0.039 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
3.82 g/cm3

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

Decomposes To
Sc2O3
Band Gap
4.128 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal
  • 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]
SiC (mp-11714) <1 1 1> <0 0 1> 0.004 274.8
C (mp-48) <0 0 1> <0 0 1> 0.005 99.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.006 99.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 231.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.010 74.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.012 25.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.016 25.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.018 162.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.019 199.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.025 324.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.062 224.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.063 299.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.064 299.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.064 299.8
SiC (mp-7631) <1 1 1> <1 0 1> 0.074 81.2
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.097 124.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.102 74.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.113 324.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.115 174.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.122 324.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.129 349.7
C (mp-48) <1 0 1> <0 0 1> 0.129 374.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.142 324.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.144 174.9
Ge (mp-32) <1 1 1> <0 0 1> 0.146 174.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.173 374.7
C (mp-48) <1 0 0> <1 1 0> 0.177 133.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.191 274.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.196 25.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.200 324.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.207 74.9
BN (mp-984) <1 0 1> <0 0 1> 0.209 224.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.214 154.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.228 324.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.243 74.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.258 174.9
Cu (mp-30) <1 1 1> <0 0 1> 0.263 299.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.274 174.9
AlN (mp-661) <0 0 1> <0 0 1> 0.274 25.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.299 299.8
Al (mp-134) <1 1 0> <0 0 1> 0.304 374.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.313 299.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.320 249.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.320 224.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.325 224.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.326 224.8
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.343 133.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.343 174.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.358 149.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.378 309.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 147 109 13 -0 0
147 306 109 -13 -0 0
109 109 247 0 -0 -0
13 -13 0 83 -0 -0
-0 -0 -0 -0 83 13
0 0 -0 -0 13 80
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.8 -1.2 -1 0 0
-1.8 4.6 -1.2 1 0 0
-1.2 -1.2 5.1 0 0 0
-1 1 0 12.3 0 0
0 0 0 0 12.3 -2
0 0 0 0 -2 12.8
Shear Modulus GV
82 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Sc_sv O
Final Energy/Atom
-9.0193 eV
Corrected Energy
-94.4063 eV
-94.4063 eV = -90.1926 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)