material

KI

ID:

mp-22898

DOI:

10.17188/1199063


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-1.496 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.809 46.476 0.589 7.332
pack_evans_james -2.809 46.480 0.065 3.779
vinet -2.809 46.437 0.602 5.820
tait -2.809 46.440 0.066 5.944
birch_euler -2.809 46.466 0.074 0.804
pourier_tarantola -2.809 46.417 0.011 2.867
birch_lagrange -2.811 46.432 0.043 6.466
murnaghan -2.808 46.538 0.064 3.612
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
NaF (mp-682) 0.0000 0.000 2
NpP (mp-10108) 0.0000 0.000 2
CeO (mp-10688) 0.0000 0.000 2
ErTe (mp-1280) 0.0000 0.000 2
PrO (mp-11344) 0.0000 0.069 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 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: 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


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ICSD IDs
  • 53843
  • 44283
  • 52244
  • 22158
  • 53827
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium iodide

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)