material

KIn9Co2

ID:

mp-571263

DOI:

10.17188/1276172


Tags: Potassium cobalt indium (1/2/9)

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
-0.058 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
6.76 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 1> <0 0 1> 0.000 68.0
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.006 284.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.010 272.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.012 68.0
C (mp-48) <0 0 1> <1 0 0> 0.016 190.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.020 272.1
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.021 284.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.027 272.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.030 68.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.031 68.0
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.038 284.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.039 204.1
BN (mp-984) <1 0 1> <1 0 0> 0.040 342.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.048 204.1
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.050 266.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.055 233.8
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.068 263.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.072 68.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.077 189.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.089 329.7
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.094 263.8
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.095 263.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.101 204.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.103 152.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.103 68.0
Si (mp-149) <1 1 1> <0 0 1> 0.107 204.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.112 311.8
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.118 152.3
C (mp-48) <1 0 1> <1 0 0> 0.123 342.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.129 197.8
AlN (mp-661) <1 0 1> <1 1 1> 0.131 284.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.131 68.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.141 304.6
BN (mp-984) <1 1 0> <1 1 0> 0.143 65.9
GaN (mp-804) <1 0 0> <1 0 0> 0.148 342.6
Te2W (mp-22693) <1 0 0> <1 1 0> 0.154 197.8
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.156 263.8
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.157 155.9
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.163 263.8
C (mp-48) <1 1 0> <1 1 0> 0.171 65.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.173 272.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.176 342.6
CdS (mp-672) <1 1 0> <1 0 0> 0.179 342.6
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.181 311.8
MgO (mp-1265) <1 0 0> <1 1 0> 0.183 197.8
InAs (mp-20305) <1 0 0> <1 1 0> 0.185 263.8
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.185 131.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.188 152.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.193 304.6
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.198 263.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 33 25 0 0 0
33 86 25 0 0 0
25 25 84 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
14.2 -4.5 -2.9 0 0 0
-4.5 14.2 -2.9 0 0 0
-2.9 -2.9 13.6 0 0 0
0 0 0 31.1 0 0
0 0 0 0 31.1 0
0 0 0 0 0 37.5
Shear Modulus GV
30 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KIn9Ni2 (mp-569886) 0.1842 0.016 3
SrAl9Co2 (mp-16491) 0.2751 0.000 3
CaAl9Co2 (mp-11350) 0.1758 0.007 3
EuAl9Co2 (mp-21407) 0.2269 0.000 3
BaIn9Ir2 (mp-1095357) 0.0760 0.000 3
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: K_sv In_d Co
Final Energy/Atom
-3.3985 eV
Corrected Energy
-40.7824 eV
-40.7824 eV = -40.7824 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 260251
Submitted by
User remarks:
  • Potassium cobalt indium (1/2/9)

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)