material

Sc2O3

ID:

mp-216

DOI:

10.17188/1197026


Tags: Scandium oxide Scandium oxide (2/3) Scandium oxide - C-phase Discandium trioxide

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
-3.986 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
3.76 g/cm3

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

Decomposes To
Stable
Band Gap
3.824 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
Ia3 [206]
Hall
-I 2b 2c 3
Point Group
m3
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%)

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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 170.2
Ni (mp-23) <1 0 0> <1 0 0> 0.002 98.3
Ni (mp-23) <1 1 0> <1 1 0> 0.002 139.0
Al (mp-134) <1 1 0> <1 1 0> 0.012 139.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.013 196.6
C (mp-48) <0 0 1> <1 0 0> 0.031 294.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.032 139.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.032 170.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 139.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.057 196.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.062 196.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.064 139.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.064 170.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.091 139.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.092 170.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.137 196.6
Ge (mp-32) <1 1 0> <1 1 0> 0.140 139.0
Ge (mp-32) <1 1 1> <1 1 1> 0.141 170.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.178 139.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.190 196.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.239 196.6
AlN (mp-661) <0 0 1> <1 0 0> 0.515 294.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.530 196.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.532 294.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.534 294.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.572 196.6
CdS (mp-672) <1 0 0> <1 0 0> 0.579 294.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.580 294.8
Ag (mp-124) <1 1 1> <1 0 0> 0.652 294.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.678 294.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.979 294.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 1.454 294.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 2.235 294.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
265 119 119 0 0 0
119 265 119 0 0 0
119 119 265 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.6 -1.6 0 0 0
-1.6 5.2 -1.6 0 0 0
-1.6 -1.6 5.2 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
80 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: O Sc_sv
Final Energy/Atom
-9.0581 eV
Corrected Energy
-379.1784 eV
-379.1784 eV = -362.3234 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647397
  • 24200
  • 27948
  • 33646
  • 41264
  • 169172
  • 202905
  • 26841
  • 26942

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)