material

ScCuO2
ID:

mp-4636
DOI:

10.17188/1208304

Tags: Copper(I) scandium oxide

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.732 eV

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

Energy Above Hull / Atom
0.001 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
ScCuO2
Band Gap
2.317 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 55689 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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> 0.003 227.8
Ni (mp-23) <1 1 1> <0 0 1> 0.003 63.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.003 218.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.005 282.5
Ge (mp-32) <1 1 1> <0 0 1> 0.006 173.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.006 227.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.010 227.8
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.017 278.6
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.021 96.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.031 145.8
AlN (mp-661) <0 0 1> <0 0 1> 0.031 109.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.033 173.2
GaAs (mp-2534) <1 1 0> <1 0 0> 0.042 278.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.060 173.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.071 209.6
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> 0.082 319.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.092 118.5
GaN (mp-804) <1 1 0> <0 0 1> 0.092 145.8
BN (mp-984) <1 1 1> <0 0 1> 0.106 309.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.106 109.4
Ge (mp-32) <1 1 0> <1 0 0> 0.107 278.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.114 193.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.115 109.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.115 91.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.117 255.2
GaN (mp-804) <1 1 1> <0 0 1> 0.117 154.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.126 182.3
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.127 289.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.130 54.7
NaCl (mp-22862) <1 0 0> <1 1 0> 0.131 96.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.131 319.0
NaCl (mp-22862) <1 1 0> <1 0 0> 0.133 278.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.136 255.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.137 136.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.137 255.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.143 182.3
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.147 255.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.151 291.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.152 227.8
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.155 193.0
GaN (mp-804) <0 0 1> <0 0 1> 0.157 9.1
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.164 278.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.165 255.2
Au (mp-81) <1 1 1> <0 0 1> 0.165 118.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.169 282.5
PbS (mp-21276) <1 0 0> <1 1 0> 0.171 289.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.174 319.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.195 218.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
202 64 96 -1 0 0
64 202 96 1 0 0
96 96 361 0 0 0
-1 1 0 21 0 0
0 0 0 0 21 -1
0 0 0 0 -1 69
Compliance Tensor Sij (10-12Pa-1)
6 -1.3 -1.2 0.2 0 0
-1.3 6 -1.2 -0.2 0 0
-1.2 -1.2 3.4 0 0 0
0.2 -0.2 0 48.4 0 0
0 0 0 0 48.4 0.4
0 0 0 0 0.4 14.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
2.76
Poisson's Ratio
0.35

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.17 -0.00 -0.00
-0.00 6.17 -0.00
-0.00 -0.00 5.43
Dielectric Tensor εij (total)
16.68 -0.00 -0.00
-0.00 16.68 -0.00
-0.00 -0.00 8.82
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.92
Polycrystalline dielectric constant εpoly
(total)
14.06
Refractive Index n
2.43
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlAuO2 (mp-996981) 0.0470 0.012 3
TlAuO2 (mp-997008) 0.0468 0.014 3
ScCuO2 (mp-3642) 0.0013 0.000 3
InCuO2 (mp-20930) 0.0688 0.005 3
YbAgO2 (mp-13166) 0.0054 0.129 3
CeSe2 (mp-1080306) 0.7205 0.189 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cu_pv O
Final Energy/Atom
-7.4625 eV
Corrected Energy
-31.2544 eV
-31.2544 eV = -29.8498 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 55689
  • 151931
  • 65547
Submitted by
User remarks:
  • Scandium copper(I) oxide - 3R

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)