material

ScCu3

ID:

mp-973092

DOI:

10.17188/1314011


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
-0.168 eV

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

Energy Above Hull / Atom
0.023 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
6.95 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.002 62.2
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.002 161.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.005 77.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.007 31.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.008 280.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.014 161.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.015 121.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.016 77.8
GaN (mp-804) <0 0 1> <0 0 1> 0.016 171.2
Au (mp-81) <1 0 0> <0 0 1> 0.018 140.0
LaF3 (mp-905) <1 0 0> <1 1 0> 0.019 161.4
CdS (mp-672) <1 1 0> <1 0 0> 0.024 199.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.028 62.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.029 77.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.031 313.9
BN (mp-984) <1 0 1> <0 0 1> 0.036 202.3
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.043 260.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.043 228.3
Ag (mp-124) <1 1 0> <1 0 1> 0.043 97.5
KCl (mp-23193) <1 1 0> <1 1 1> 0.045 173.0
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.045 130.0
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.046 292.5
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.046 130.0
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.046 228.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.047 199.7
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.050 130.0
GaN (mp-804) <1 1 1> <1 1 0> 0.051 121.1
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.051 201.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.052 228.3
Mg (mp-153) <1 1 1> <1 1 0> 0.053 121.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.054 199.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.056 199.7
C (mp-48) <0 0 1> <1 0 0> 0.057 142.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.057 161.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.059 256.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.059 130.0
Ag (mp-124) <1 0 0> <0 0 1> 0.061 140.0
Ni (mp-23) <1 0 0> <0 0 1> 0.064 62.2
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.065 260.0
CsI (mp-614603) <1 1 0> <1 0 1> 0.069 260.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.077 228.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.077 256.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.078 285.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.078 161.4
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.079 227.5
GaP (mp-2490) <1 1 0> <1 0 1> 0.079 130.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.080 228.3
CdS (mp-672) <0 0 1> <1 1 0> 0.083 121.1
Au (mp-81) <1 1 0> <1 0 1> 0.086 97.5
InP (mp-20351) <1 0 0> <0 0 1> 0.089 140.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 84 95 0 0 0
84 139 95 0 0 0
95 95 130 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
15.1 -3.3 -8.6 0 0 0
-3.3 15.1 -8.6 0 0 0
-8.6 -8.6 20.2 0 0 0
0 0 0 17.5 0 0
0 0 0 0 17.5 0
0 0 0 0 0 23.8
Shear Modulus GV
40 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
1.16
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cu_pv
Final Energy/Atom
-4.8245 eV
Corrected Energy
-19.2979 eV
-19.2979 eV = -19.2979 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)