material

K

ID:

mp-10157

DOI:

10.17188/1186684

Warnings: [?]
  1. Volume change > 20.0%

Tags: Potassium - HP

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
0.003 eV

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

Energy Above Hull / Atom
0.003 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
0.88 g/cm3

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

Decomposes To
K
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
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 ↑ ↓

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]
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.046 177.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -0.031 132.9
C (mp-48) <0 0 1> <1 0 0> -0.022 221.5
CaF2 (mp-2741) <1 1 1> <1 0 0> -0.016 265.8
GaP (mp-2490) <1 1 1> <1 0 0> -0.011 265.8
ZnO (mp-2133) <1 0 0> <1 0 0> -0.004 310.1
Ni (mp-23) <1 0 0> <1 0 0> 0.000 221.5
Ge (mp-32) <1 1 0> <1 1 0> 0.000 187.9
Ge (mp-32) <1 1 1> <1 1 1> 0.000 230.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 76.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 306.9
InP (mp-20351) <1 0 0> <1 0 0> 0.000 177.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.000 187.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 354.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.001 177.2
Cu (mp-30) <1 0 0> <1 0 0> 0.001 221.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 187.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.002 221.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.002 310.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.002 187.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 44.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.002 187.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.002 230.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.003 306.9
AlN (mp-661) <0 0 1> <1 1 1> 0.003 76.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 44.3
Mg (mp-153) <1 0 0> <1 1 0> 0.004 250.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.005 62.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.005 177.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.005 76.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.005 44.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 187.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.006 230.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.006 62.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.007 76.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.007 250.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.008 76.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.008 310.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.008 310.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.009 354.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.010 221.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.011 230.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.012 221.5
Mg (mp-153) <0 0 1> <1 1 0> 0.014 313.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.015 125.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.016 125.3
Si (mp-149) <1 1 0> <1 1 0> 0.016 125.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.018 230.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.019 313.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.019 354.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.11 J/m2 (0.01 eV/Å2)
Weighted work function Φ
2.13 eV
Shape factor η
5.16
Surface energy anisotropy αγ
0.046
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(111) 0.11, 0.01 2.17 0.59
(001) 0.11, 0.01 2.17 0.23
(322) 0.12, 0.01 2.21 0.00
(311) 0.12, 0.01 1.97 0.17
(321) 0.13, 0.01 2.17 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 4 4 0 0 0
4 3 4 0 0 0
4 4 3 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
-491.9 289.9 289.9 0 0 0
289.9 -491.9 289.9 0 0 0
289.9 289.9 -491.9 0 0 0
0 0 0 383.8 0 0
0 0 0 0 383.8 0
0 0 0 0 0 383.8
Shear Modulus GV
1 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
-1 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
-7.58
Poisson's Ratio
0.59

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4343 0.028 4
CrFeCoNi (mp-1012640) 0.5955 0.057 4
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.220 2
Sm3Pd (mp-978802) 0.0000 0.281 2
SbPt7 (mp-1030) 0.0000 0.006 2
CuPt7 (mp-12608) 0.0000 0.000 2
LiCa6Ge (mp-12609) 0.0000 0.184 3
ZnCu2Ni (mp-30593) 0.4436 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.4406 0.000 3
GaCo2Ni (mp-1018060) 0.1699 0.080 3
CrCoPt2 (mp-570863) 0.2277 0.035 3
Ar (mp-23155) 0.0000 0.000 1
Ba (mp-10679) 0.0000 0.020 1
Hf (mp-8640) 0.0000 0.072 1
Y (mp-9) 0.0000 0.028 1
Yb (mp-162) 0.0000 0.000 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
110
U Values
--
Pseudopotentials
VASP PAW: K_sv
Final Energy/Atom
-1.0959 eV
Corrected Energy
-1.0959 eV
-1.0959 eV = -1.0959 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44669

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)