material

In2Co

ID:

mp-20296

DOI:

10.17188/1195423


Tags: Cobalt indium (1/2)

Material Details

Final Magnetic Moment
1.341 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
0.018 eV

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

Energy Above Hull / Atom
0.049 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
8.55 g/cm3

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

Decomposes To
In3Co + Co
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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.010 200.3
ZnO (mp-2133) <1 1 0> <0 0 1> 0.024 150.2
AlN (mp-661) <1 1 1> <0 0 1> 0.028 200.3
Te2W (mp-22693) <0 0 1> <0 0 1> 0.038 200.3
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.043 214.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.049 250.4
Mg (mp-153) <1 0 0> <0 0 1> 0.049 50.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.058 250.4
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.061 176.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.065 176.7
CdTe (mp-406) <1 0 0> <1 0 1> 0.070 176.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.088 100.2
BN (mp-984) <0 0 1> <0 0 1> 0.093 250.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.103 200.3
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.107 250.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.123 250.4
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.137 107.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.146 250.4
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.148 214.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.149 189.3
Si (mp-149) <1 1 0> <0 0 1> 0.155 250.4
SiC (mp-11714) <1 1 0> <0 1 1> 0.158 107.1
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.159 94.7
KCl (mp-23193) <1 1 1> <0 1 0> 0.159 284.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.178 200.3
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.179 94.7
CdS (mp-672) <1 0 0> <0 1 0> 0.192 284.0
GaN (mp-804) <1 0 0> <0 0 1> 0.201 50.1
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.202 94.7
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.209 250.4
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.210 150.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.216 150.2
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.216 200.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.218 50.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.221 50.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.221 300.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.223 250.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.233 250.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.240 200.3
TiO2 (mp-390) <1 1 1> <0 1 1> 0.244 107.1
BN (mp-984) <1 0 1> <0 1 0> 0.253 284.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.282 200.3
C (mp-66) <1 1 0> <0 0 1> 0.330 250.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.341 150.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.347 50.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.356 150.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.360 250.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.381 150.2
SiC (mp-11714) <1 1 1> <0 1 1> 0.387 107.1
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.407 200.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 46 75 0 0 0
46 165 57 0 0 0
75 57 148 0 0 0
0 0 0 24 0 0
0 0 0 0 13 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
10.9 -1.3 -5 0 0 0
-1.3 7.1 -2.1 0 0 0
-5 -2.1 10.1 0 0 0
0 0 0 41.4 0 0
0 0 0 0 79.6 0
0 0 0 0 0 43.7
Shear Modulus GV
30 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
1.36
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
66
U Values
--
Pseudopotentials
VASP PAW: Co In_d
Final Energy/Atom
-4.1665 eV
Corrected Energy
-49.9975 eV
-49.9975 eV = -49.9975 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1819

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)