material

ScInCu2

ID:

mp-21067

DOI:

10.17188/1196346


Tags: Copper indium scandium (2/1/1)

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
-0.319 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
7.20 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]
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 164.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 174.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 164.9
BN (mp-984) <0 0 1> <1 1 1> 0.014 71.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.021 247.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.022 164.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.024 285.6
Ge (mp-32) <1 0 0> <1 0 0> 0.025 164.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.028 116.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.028 285.6
C (mp-66) <1 0 0> <1 0 0> 0.028 164.9
GaN (mp-804) <0 0 1> <1 0 0> 0.032 288.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.032 174.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.032 41.2
C (mp-66) <1 1 1> <1 1 1> 0.033 285.6
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.033 71.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.036 58.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.038 71.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.044 329.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.046 174.9
Al (mp-134) <1 0 0> <1 0 0> 0.060 82.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.065 164.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.065 82.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.066 329.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.073 233.2
Mg (mp-153) <0 0 1> <1 1 0> 0.087 174.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.092 329.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.098 233.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.101 206.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.103 71.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.112 82.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.113 174.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.114 164.9
Ni (mp-23) <1 0 0> <1 0 0> 0.116 206.1
Cu (mp-30) <1 0 0> <1 0 0> 0.120 206.1
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.128 142.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.131 174.9
Ni (mp-23) <1 1 0> <1 0 0> 0.132 329.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.132 174.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.133 285.6
Au (mp-81) <1 1 1> <1 1 1> 0.140 214.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.142 329.8
CdS (mp-672) <0 0 1> <1 1 0> 0.143 233.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.148 174.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.154 214.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.163 164.9
CdS (mp-672) <1 1 1> <1 0 0> 0.165 206.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.186 329.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.187 329.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.198 233.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 82 82 0 0 0
82 119 82 0 0 0
82 82 119 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
19.3 -7.9 -7.9 0 0 0
-7.9 19.3 -7.9 0 0 0
-7.9 -7.9 19.3 0 0 0
0 0 0 14.3 0 0
0 0 0 0 14.3 0
0 0 0 0 0 14.3
Shear Modulus GV
49 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
2.47
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cu_pv In_d
Final Energy/Atom
-4.6313 eV
Corrected Energy
-18.5253 eV
-18.5253 eV = -18.5253 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 103009
  • 601319

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)