material

Sc2O3

ID:

mp-754455

DOI:

10.17188/1289431


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
-3.899 eV

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

Energy Above Hull / Atom
0.087 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
3.62 g/cm3

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

Decomposes To
Sc2O3
Band Gap
4.053 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 76.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 306.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 306.6
AlN (mp-661) <0 0 1> <0 0 1> 0.017 25.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.018 178.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.026 76.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.032 161.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.033 253.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.039 76.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.045 25.5
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.058 84.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.062 153.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.068 161.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.074 80.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.089 306.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.092 306.6
AlN (mp-661) <1 1 1> <1 0 1> 0.111 84.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.122 76.6
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.131 127.7
AlN (mp-661) <1 1 0> <1 0 0> 0.141 80.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.159 306.6
C (mp-48) <0 0 1> <0 0 1> 0.164 229.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.208 178.8
BN (mp-984) <0 0 1> <0 0 1> 0.223 102.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.223 229.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.235 332.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.245 178.8
Mg (mp-153) <1 0 1> <0 0 1> 0.250 281.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.275 306.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.282 178.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.284 178.8
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.316 161.2
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.318 139.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.345 253.7
WS2 (mp-224) <0 0 1> <1 0 1> 0.346 253.7
Al (mp-134) <1 1 1> <0 0 1> 0.363 332.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.368 241.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.407 161.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.408 161.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.409 161.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.416 241.9
C (mp-66) <1 1 0> <1 0 0> 0.417 161.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.423 204.4
SiC (mp-7631) <1 0 1> <1 1 1> 0.424 142.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.441 161.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.443 332.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.448 281.0
SiC (mp-7631) <1 1 0> <1 0 0> 0.458 80.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.459 139.6
C (mp-48) <1 0 0> <0 0 1> 0.462 357.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
305 116 68 6 3 0
116 305 68 -6 -3 0
68 68 197 -0 0 0
6 -6 -0 63 0 -3
3 -3 0 0 63 6
0 0 0 -3 6 95
Compliance Tensor Sij (10-12Pa-1)
4 -1.3 -0.9 -0.5 -0.3 0
-1.3 4 -0.9 0.5 0.3 0
-0.9 -0.9 5.7 0 0 0
-0.5 0.5 0 15.9 0 0.5
-0.3 0.3 0 0 15.9 -1
0 0 0 0.5 -1 10.6
Shear Modulus GV
81 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Sc_sv O
Final Energy/Atom
-8.9716 eV
Corrected Energy
-93.9294 eV
-93.9294 eV = -89.7156 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)