material

ScCuO2

ID:

mp-3642

DOI:

10.17188/1207178


Tags: Delafossite-(Sc) 2H Copper(I) scandium oxide Copper(I) scandium dioxide

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
-2.737 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
4.47 g/cm3

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

Decomposes To
Stable
Band Gap
2.331 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

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]
CdTe (mp-406) <1 1 1> <0 0 1> 0.002 227.9
Ni (mp-23) <1 1 1> <0 0 1> 0.003 63.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.004 282.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.006 227.9
Ge (mp-32) <1 1 1> <0 0 1> 0.007 173.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.010 227.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.018 185.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.023 64.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.027 319.0
AlN (mp-661) <0 0 1> <0 0 1> 0.031 109.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.034 145.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.036 173.2
BN (mp-984) <1 0 0> <1 1 0> 0.041 193.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.043 153.0
GaAs (mp-2534) <1 1 0> <1 0 0> 0.044 185.7
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.050 153.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.051 291.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.065 173.2
Ag (mp-124) <1 1 1> <0 0 1> 0.081 118.5
C (mp-48) <0 0 1> <0 0 1> 0.082 36.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.086 319.0
GaN (mp-804) <1 1 0> <0 0 1> 0.092 145.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.092 118.5
Ge (mp-32) <1 1 0> <1 0 0> 0.109 185.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.113 109.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.116 91.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.117 255.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.122 109.4
GaN (mp-804) <1 1 1> <0 0 1> 0.125 155.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.125 182.3
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.129 344.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.130 185.7
NaCl (mp-22862) <1 0 0> <1 1 0> 0.131 64.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.138 54.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.138 255.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.139 255.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.142 136.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.144 260.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.145 260.0
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.148 255.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.151 185.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.154 291.7
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.155 64.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.161 227.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.164 255.2
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.165 64.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.166 185.7
GaN (mp-804) <0 0 1> <0 0 1> 0.167 9.1
Au (mp-81) <1 1 1> <0 0 1> 0.168 118.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.170 185.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 69 95 0 0 0
69 207 95 0 0 0
95 95 355 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.4 -1.2 0 0 0
-1.4 5.9 -1.2 0 0 0
-1.2 -1.2 3.5 0 0 0
0 0 0 48.5 0 0
0 0 0 0 48.5 0
0 0 0 0 0 14.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
2.74
Poisson's Ratio
0.35

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.15 0.00 0.00
0.00 6.15 0.00
0.00 0.00 5.42
Dielectric Tensor εij (total)
16.62 -0.00 0.00
-0.00 16.62 0.00
0.00 0.00 8.82
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.91
Polycrystalline dielectric constant εpoly
(total)
14.02
Refractive Index n
2.43
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: O Sc_sv Cu_pv
Final Energy/Atom
-7.4612 eV
Corrected Energy
-62.4989 eV
-62.4989 eV = -59.6897 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151929
  • 95667
  • 60847

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)