material

ScCu

ID:

mp-1169

DOI:

10.17188/1188281


Tags: Copper scandium (1/1)

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
-0.272 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
5.22 g/cm3

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

Decomposes To
Stable
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
Pm3m [221]
Hall
-P 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]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 106.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.002 164.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 190.8
Au (mp-81) <1 1 0> <1 1 0> 0.006 269.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.011 164.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.013 134.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.015 95.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.022 329.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.023 164.9
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.033 293.7
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.039 275.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.046 106.0
Cu (mp-30) <1 1 0> <1 1 0> 0.049 164.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.050 137.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.063 222.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.065 165.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.069 190.8
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.070 224.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.073 328.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.074 74.2
GaN (mp-804) <1 0 0> <1 0 0> 0.077 84.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.077 222.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.080 164.9
Cu (mp-30) <1 0 0> <1 0 0> 0.081 53.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.081 164.9
C (mp-48) <1 0 1> <1 0 0> 0.082 159.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.085 164.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.088 222.5
BN (mp-984) <1 1 0> <1 0 0> 0.091 201.4
C (mp-66) <1 1 0> <1 1 0> 0.095 164.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.095 190.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.097 53.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.104 211.9
C (mp-48) <0 0 1> <1 1 0> 0.105 104.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.106 269.8
BN (mp-984) <1 1 1> <1 0 0> 0.109 137.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.111 91.8
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.111 222.5
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.114 220.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.119 264.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.125 164.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.126 164.9
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.127 284.8
Si (mp-149) <1 0 0> <1 0 0> 0.127 264.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.129 275.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.131 328.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.132 164.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.133 190.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.137 84.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.139 73.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 58 58 0 0 0
58 127 58 0 0 0
58 58 127 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
11.1 -3.5 -3.5 0 0 0
-3.5 11.1 -3.5 0 0 0
-3.5 -3.5 11.1 0 0 0
0 0 0 20.1 0 0
0 0 0 0 20.1 0
0 0 0 0 0 20.1
Shear Modulus GV
44 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cu_pv
Final Energy/Atom
-5.4862 eV
Corrected Energy
-10.9725 eV
-10.9725 eV = -10.9725 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 629013
  • 103095

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)