material

InCu2

ID:

mp-12118

DOI:

10.17188/1188591


Tags: Copper indium (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
0.084 eV

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

Energy Above Hull / Atom
0.096 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
8.71 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
In3Cu7 + In7Cu10
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
TiO2 (mp-2657) <1 1 0> <0 0 1> -1.393 257.8
GaTe (mp-542812) <1 0 0> <0 0 1> -0.802 223.4
TiO2 (mp-390) <0 0 1> <0 0 1> -0.793 85.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> -0.658 223.4
SiC (mp-7631) <1 0 0> <1 0 1> -0.571 235.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> -0.447 171.9
WS2 (mp-224) <1 0 1> <1 0 1> -0.373 323.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> -0.294 275.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> -0.291 331.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> -0.268 207.1
DyScO3 (mp-31120) <1 1 0> <1 1 0> -0.258 124.3
ZnO (mp-2133) <1 0 1> <0 0 1> -0.232 257.8
Al2O3 (mp-1143) <1 0 1> <1 0 1> -0.222 265.0
AlN (mp-661) <1 1 0> <1 1 0> -0.196 82.8
LiAlO2 (mp-3427) <1 1 1> <1 0 1> -0.180 265.0
Te2W (mp-22693) <1 0 0> <1 0 1> -0.165 294.5
MoS2 (mp-1434) <1 0 0> <1 0 1> -0.165 206.1
Fe2O3 (mp-24972) <1 0 1> <0 0 1> -0.118 292.2
C (mp-48) <1 0 0> <0 0 1> -0.118 171.9
SrTiO3 (mp-4651) <1 0 1> <1 0 1> -0.098 265.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.095 165.7
SiC (mp-7631) <1 0 1> <1 1 0> -0.078 289.9
SiC (mp-8062) <1 1 0> <1 1 0> -0.071 82.8
C (mp-66) <1 1 0> <1 1 0> -0.070 165.7
TePb (mp-19717) <1 1 0> <1 1 0> -0.070 124.3
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.069 165.7
YAlO3 (mp-3792) <0 1 1> <1 0 1> -0.067 235.6
ZnTe (mp-2176) <1 1 0> <1 1 0> -0.066 165.7
CdSe (mp-2691) <1 1 0> <1 1 0> -0.064 165.7
InAs (mp-20305) <1 1 0> <1 1 0> -0.063 165.7
SiC (mp-7631) <1 1 0> <1 1 0> -0.057 82.8
GaSb (mp-1156) <1 1 0> <1 1 0> -0.057 165.7
SiC (mp-11714) <1 1 0> <1 1 0> -0.050 165.7
GdScO3 (mp-5690) <1 0 1> <1 1 1> -0.047 224.2
PbSe (mp-2201) <1 1 0> <1 1 0> -0.044 165.7
C (mp-48) <1 1 0> <1 1 0> -0.041 165.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> -0.031 82.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> -0.027 124.3
Al2O3 (mp-1143) <0 0 1> <1 0 1> -0.027 265.0
MoSe2 (mp-1634) <1 0 0> <1 0 1> -0.019 206.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> -0.017 360.9
CdWO4 (mp-19387) <1 1 1> <1 0 1> -0.016 206.1
CdWO4 (mp-19387) <0 1 1> <1 0 1> -0.015 323.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> -0.015 165.7
InSb (mp-20012) <1 0 0> <1 0 1> -0.010 88.3
MgF2 (mp-1249) <0 0 1> <1 0 1> -0.010 88.3
CdTe (mp-406) <1 0 0> <1 0 1> -0.009 88.3
MgF2 (mp-1249) <1 0 1> <1 0 1> -0.006 265.0
MoSe2 (mp-1634) <1 1 0> <0 0 1> -0.005 275.0
SiC (mp-8062) <1 1 1> <1 1 0> -0.004 165.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 207 44 0 0 0
207 21 44 0 0 0
44 44 212 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 -93
Compliance Tensor Sij (10-12Pa-1)
-0.3 5.1 -1 0 0 0
5.1 -0.3 -1 0 0 0
-1 -1 5.1 0 0 0
0 0 0 63.8 0 0
0 0 0 0 63.8 0
0 0 0 0 0 -10.7
Shear Modulus GV
-15 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
-6.79
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cu_pv In_d
Final Energy/Atom
-3.5554 eV
Corrected Energy
-21.3322 eV
-21.3322 eV = -21.3322 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 657611
  • 627998
  • 180111

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)