material

ScCu3

ID:

mp-973100

DOI:

10.17188/1314014


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
-0.152 eV

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

Energy Above Hull / Atom
0.039 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
6.88 g/cm3

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

Decomposes To
ScCu2 + Cu
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaTe (mp-542812) <1 0 1> <1 0 0> -0.026 298.1
SiC (mp-11714) <1 0 1> <1 0 0> -0.016 260.9
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.015 260.9
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.002 111.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.002 223.6
C (mp-48) <0 0 1> <1 1 1> 0.000 258.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 298.1
GaN (mp-804) <1 0 0> <1 0 0> 0.002 186.3
Ge (mp-32) <1 0 0> <1 0 0> 0.003 298.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.003 258.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.003 149.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.003 258.2
Si (mp-149) <1 0 0> <1 0 0> 0.005 149.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.006 193.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.008 335.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.008 258.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.009 298.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.010 210.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.011 186.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.011 258.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.011 263.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.014 223.6
Cu (mp-30) <1 1 0> <1 1 0> 0.016 316.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.017 186.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.017 298.1
AlN (mp-661) <1 0 0> <1 0 0> 0.018 186.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.021 149.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.022 210.8
AlN (mp-661) <0 0 1> <1 0 0> 0.022 298.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.023 210.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.024 258.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.024 258.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.027 186.3
Au (mp-81) <1 0 0> <1 0 0> 0.028 298.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.029 186.3
BN (mp-984) <0 0 1> <1 0 0> 0.037 260.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.041 260.9
Mg (mp-153) <1 1 0> <1 1 0> 0.042 316.2
Ni (mp-23) <1 1 0> <1 1 0> 0.044 52.7
Ni (mp-23) <1 1 1> <1 1 1> 0.046 64.5
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.048 258.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.050 158.1
LaF3 (mp-905) <1 0 0> <1 1 1> 0.050 322.7
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.058 158.1
C (mp-48) <1 1 0> <1 1 0> 0.069 263.5
Mg (mp-153) <1 0 0> <1 0 0> 0.075 186.3
Ag (mp-124) <1 0 0> <1 0 0> 0.076 298.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.090 316.2
LaF3 (mp-905) <0 0 1> <1 0 0> 0.099 223.6
Mg (mp-153) <1 1 1> <1 0 0> 0.101 149.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 109 109 0 0 0
109 96 109 0 0 -0
109 109 96 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 -0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
-51.3 27.2 27.2 0 0 0
27.2 -51.3 27.2 0 0 0
27.2 27.2 -51.3 0 0 0
0 0 0 23.2 0 0
0 0 0 0 23.2 0
0 0 0 0 0 23.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
-20 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
-10.69
Poisson's Ratio
0.49

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cu_pv
Final Energy/Atom
-4.8085 eV
Corrected Energy
-19.2341 eV
-19.2341 eV = -19.2341 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)