material

KI

ID:

mp-22898

DOI:

10.17188/1199063


Tags: Potassium iodide

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
-1.499 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
2.97 g/cm3

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

Decomposes To
Stable
Band Gap
3.851 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]
GaSb (mp-1156) <1 1 1> <1 1 1> 0.000 268.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 219.0
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 268.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 219.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.001 258.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.001 258.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.002 268.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.002 219.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 258.1
Ag (mp-124) <1 1 1> <1 1 1> 0.005 89.4
Ag (mp-124) <1 1 0> <1 1 0> 0.006 73.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.007 258.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.009 219.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 206.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.014 219.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.014 219.0
C (mp-66) <1 1 1> <1 1 1> 0.016 89.4
C (mp-66) <1 1 0> <1 1 0> 0.016 73.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.018 206.5
C (mp-66) <1 0 0> <1 0 0> 0.019 51.6
Au (mp-81) <1 1 1> <1 1 1> 0.019 89.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.019 258.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.019 89.4
Au (mp-81) <1 1 0> <1 1 0> 0.020 73.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.022 89.4
GaTe (mp-542812) <1 0 1> <1 1 0> 0.023 292.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.023 268.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.024 219.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.025 206.5
BN (mp-984) <0 0 1> <1 1 0> 0.026 219.0
BN (mp-984) <1 0 0> <1 0 0> 0.026 154.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.027 51.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.027 268.3
Cu (mp-30) <1 1 1> <1 1 1> 0.027 89.4
Ni (mp-23) <1 1 0> <1 1 0> 0.028 292.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.028 219.0
Cu (mp-30) <1 1 0> <1 1 0> 0.029 73.0
Ni (mp-23) <1 0 0> <1 0 0> 0.032 206.5
Cu (mp-30) <1 0 0> <1 0 0> 0.033 51.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.035 219.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.040 154.9
BN (mp-984) <1 1 0> <1 1 1> 0.042 268.3
AlN (mp-661) <1 1 0> <1 1 0> 0.042 219.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.044 258.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.050 219.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.053 292.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.053 219.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.059 219.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.059 268.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.061 292.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 3 3 0 0 0
3 23 3 0 0 0
3 3 23 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
45.1 -5.1 -5.1 0 0 0
-5.1 45.1 -5.1 0 0 0
-5.1 -5.1 45.1 0 0 0
0 0 0 272.3 0 0
0 0 0 0 272.3 0
0 0 0 0 0 272.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1.30
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: K_sv I
Final Energy/Atom
-2.8082 eV
Corrected Energy
-5.6164 eV
-5.6164 eV = -5.6164 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
4.79 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
4.79 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
7.27 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
7.27 eV
derivative discontinuity
functional
GLLB-SC
2.48 eV

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ICSD IDs
  • 53843
  • 53827
  • 52244
  • 22158
  • 44283

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)