material

ScSiCu

ID:

mp-15322

DOI:

10.17188/1191104


Tags: Copper(I) scandium silicide Scandium copper silicide (1/1/1)

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
-0.669 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
4.84 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 142.4
C (mp-48) <1 1 1> <1 0 0> 0.001 101.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 142.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 106.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 249.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 106.8
AlN (mp-661) <1 1 1> <1 0 0> 0.010 227.7
CdS (mp-672) <0 0 1> <0 0 1> 0.011 106.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.016 87.7
GaN (mp-804) <1 0 1> <1 0 0> 0.022 75.9
GaN (mp-804) <0 0 1> <0 0 1> 0.025 35.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.031 219.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.033 178.0
KCl (mp-23193) <1 1 0> <1 0 1> 0.034 174.7
Mg (mp-153) <1 0 1> <1 0 0> 0.040 75.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.043 106.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.049 106.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.055 106.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.056 35.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.056 35.6
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.070 174.7
LiF (mp-1138) <1 1 0> <1 0 1> 0.073 262.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.083 227.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.109 101.2
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.112 282.4
InP (mp-20351) <1 1 1> <0 0 1> 0.115 249.2
Mg (mp-153) <0 0 1> <0 0 1> 0.117 35.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.124 253.1
C (mp-48) <1 0 0> <1 1 0> 0.131 175.3
C (mp-48) <1 1 0> <1 0 0> 0.131 101.2
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.133 253.1
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.148 278.4
GaSb (mp-1156) <1 1 0> <1 0 0> 0.155 329.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.159 284.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.159 178.0
CdSe (mp-2691) <1 1 0> <1 0 0> 0.163 329.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.163 142.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.165 218.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.168 218.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.174 142.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.183 142.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.184 177.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.189 126.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.197 151.8
GaP (mp-2490) <1 1 1> <1 1 0> 0.198 263.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.199 151.8
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.200 263.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.200 219.2
AlN (mp-661) <1 0 0> <1 0 0> 0.205 126.5
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.206 282.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
195 56 76 0 0 0
56 195 76 0 0 0
76 76 206 0 0 0
-0 -0 0 95 0 -0
0 0 0 0 95 0
0 0 0 -0 -0 69
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.1 -1.9 0 0 0
-1.1 6.2 -1.9 0 0 0
-1.9 -1.9 6.3 0 0 0
0 0 0 10.5 0 0
0 0 0 0 10.5 0
0 0 0 0 0 14.5
Shear Modulus GV
78 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Si Sc_sv Cu_pv
Final Energy/Atom
-5.9537 eV
Corrected Energy
-53.5837 eV
-53.5837 eV = -53.5837 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86392
  • 629022

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)