material

ScAlCu2

ID:

mp-16497

DOI:

10.17188/1191907


Tags: Aluminium copper scandium (1/2/1)

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
-0.411 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
5.55 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
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%)

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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 307.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 38.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 54.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 163.1
CdS (mp-672) <0 0 1> <1 1 1> 0.005 199.8
C (mp-66) <1 1 0> <1 1 0> 0.005 54.4
C (mp-66) <1 1 1> <1 1 1> 0.005 66.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.005 346.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.008 38.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.009 307.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.009 54.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.009 66.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.010 66.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.014 38.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.015 54.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.016 66.6
BN (mp-984) <0 0 1> <1 1 1> 0.019 266.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.019 38.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.020 38.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.021 54.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.021 66.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.022 307.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.022 54.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.023 66.6
Mg (mp-153) <0 0 1> <1 0 0> 0.026 307.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.028 192.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.031 307.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.032 307.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.033 153.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.035 66.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.036 66.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.039 38.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.042 54.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.043 66.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.045 115.3
AlN (mp-661) <0 0 1> <1 0 0> 0.047 269.1
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.047 192.2
Al (mp-134) <1 1 1> <1 1 1> 0.060 199.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.060 199.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.062 192.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.063 163.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.063 153.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.071 199.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.082 307.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.083 217.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.086 199.8
GaN (mp-804) <1 1 1> <1 0 0> 0.090 153.8
Ag (mp-124) <1 0 0> <1 0 0> 0.092 153.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.093 192.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.095 269.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 91 91 0 0 0
91 141 91 0 0 0
91 91 141 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
14.4 -5.7 -5.7 0 0 0
-5.7 14.4 -5.7 0 0 0
-5.7 -5.7 14.4 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 15.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv Cu_pv
Final Energy/Atom
-4.9801 eV
Corrected Energy
-19.9203 eV
-19.9203 eV = -19.9203 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57709

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)