material

ScO
ID:

mp-644481
DOI:

10.17188/1280451

Tags: Scandium oxide (1/1.03)

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
-3.249 eV

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

Energy Above Hull / Atom
0.072 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
4.50 g/cm3

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

Decomposes To
Sc2O3 + Sc
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
Fm3m [225]
Hall
-F 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%)

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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 180.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.005 80.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.023 85.1
Mg (mp-153) <1 0 0> <1 0 0> 0.030 100.3
Al (mp-134) <1 1 0> <1 1 0> 0.031 255.4
Si (mp-149) <1 1 0> <1 1 0> 0.031 85.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.031 139.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.033 255.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.035 85.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.037 85.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.038 255.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.040 301.0
Mg (mp-153) <1 1 0> <1 1 1> 0.040 173.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.041 180.6
WS2 (mp-224) <1 1 0> <1 1 1> 0.050 312.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.053 227.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.062 160.6
Mg (mp-153) <0 0 1> <1 1 1> 0.072 34.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.072 180.6
InP (mp-20351) <1 1 1> <1 1 1> 0.074 243.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.079 255.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.083 85.1
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.096 173.8
Mg (mp-153) <1 1 1> <1 1 1> 0.102 243.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.111 301.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.113 80.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.114 198.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.114 255.4
AlN (mp-661) <1 0 0> <1 0 0> 0.118 220.8
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.120 139.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.125 104.3
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.128 227.1
AlN (mp-661) <1 1 0> <1 0 0> 0.129 301.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.130 139.0
LaF3 (mp-905) <1 1 0> <1 1 1> 0.134 278.1
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.140 140.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.147 34.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.148 34.8
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.161 243.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.164 283.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.172 255.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.175 227.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.181 173.8
GaN (mp-804) <1 0 0> <1 0 0> 0.183 100.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.192 160.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.195 56.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.196 301.0
Cu (mp-30) <1 1 1> <1 1 0> 0.198 113.5
Al (mp-134) <1 0 0> <1 0 0> 0.203 80.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.208 260.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
374 75 75 0 0 0
75 374 75 0 0 0
75 75 374 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.5 -0.5 0 0 0
-0.5 2.9 -0.5 0 0 0
-0.5 -0.5 2.9 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
103 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.27

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2658 0.060 4
Li2TiCrO4 (mp-773295) 0.2736 0.085 4
LiNiOF (mp-765787) 0.2509 0.041 4
LiNi4O4F (mp-765814) 0.2638 0.066 4
Li2FeCuO4 (mp-773460) 0.2552 0.045 4
OsC (mp-1009539) 0.0000 1.387 2
IrN (mp-1008986) 0.0000 1.299 2
AuN (mp-1008610) 0.0000 1.499 2
RbSb (mp-1002227) 0.0000 0.743 2
OsN (mp-1009495) 0.0000 1.365 2
KNaH2 (mp-1007637) 0.0000 0.055 3
MnCdO2 (mp-763469) 0.0000 0.053 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
CaCdO2 (mp-753287) 0.0000 0.000 3
RbNaH2 (mp-999274) 0.0000 0.105 3
Sc (mp-1008681) 0.0000 0.716 1
C (mp-998866) 0.0000 2.757 1
Ca (mp-10683) 0.0000 0.396 1
Se (mp-7755) 0.0000 0.181 1
Sb (mp-133) 0.0000 0.045 1
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
60
U Values
--
Pseudopotentials
VASP PAW: Sc_sv O
Final Energy/Atom
-8.5311 eV
Corrected Energy
-17.7646 eV
-17.7646 eV = -17.0623 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 61627
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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)