material

ScInCu4

ID:

mp-13240

DOI:

10.17188/1189476


Tags: Scandium copper indide (1/4/1)

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
NM
Formation Energy / Atom
-0.260 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
7.75 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 283.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.002 260.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 70.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.002 86.8
AlN (mp-661) <1 0 0> <1 0 0> 0.005 250.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.013 250.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.018 283.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.019 283.4
Ge (mp-32) <1 1 0> <1 1 0> 0.020 141.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.021 86.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.021 86.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.022 86.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.025 283.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.025 250.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.041 150.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.060 250.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.063 141.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.064 250.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.065 200.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.084 250.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.097 212.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.101 141.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.112 250.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.128 212.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.134 200.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.144 283.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.146 250.5
NaCl (mp-22862) <1 1 1> <1 1 0> 0.149 283.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.163 283.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.168 150.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.169 250.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.173 212.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.175 260.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.176 250.5
GaAs (mp-2534) <1 1 1> <1 1 0> 0.177 283.4
Ni (mp-23) <1 0 0> <1 0 0> 0.181 50.1
Ni (mp-23) <1 1 0> <1 1 0> 0.189 70.9
Ni (mp-23) <1 1 1> <1 1 1> 0.191 86.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.197 212.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.199 260.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.222 86.8
C (mp-66) <1 0 0> <1 0 0> 0.236 50.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.243 200.4
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.244 260.4
C (mp-66) <1 1 0> <1 1 0> 0.247 70.9
C (mp-66) <1 1 1> <1 1 1> 0.249 86.8
Ge (mp-32) <1 1 1> <1 1 0> 0.252 283.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.265 212.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.280 212.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.307 250.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 82 82 0 0 0
82 175 82 0 0 0
82 82 175 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)
8.1 -2.6 -2.6 0 0 0
-2.6 8.1 -2.6 0 0 0
-2.6 -2.6 8.1 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 15.1
Shear Modulus GV
59 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UNi4Sn (mp-22197) 0.0024 0.043 3
TmInCu4 (mp-1024957) 0.0024 0.000 3
GdNi4Au (mp-1077131) 0.0024 0.855 3
HoNi4Au (mp-1077340) 0.0003 0.000 3
TbNi4Au (mp-1077552) 0.0021 0.000 3
Be5Pd (mp-650) 0.0003 0.000 2
UPt5 (mp-1072444) 0.0024 0.000 2
CaAu5 (mp-568920) 0.0025 0.000 2
UPt5 (mp-1077375) 0.0024 0.000 2
Be5Au (mp-1220) 0.0049 0.000 2
Co (mp-1072089) 0.0050 0.199 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv In_d Cu_pv
Final Energy/Atom
-4.5070 eV
Corrected Energy
-27.0418 eV
Uncorrected energy = -27.0418 eV Corrected energy = -27.0418 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416528
Submitted by
User remarks:
  • Scandium copper indide (1/4/1)

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)