material

K

ID:

mp-58

DOI:

10.17188/1276747


Tags: Potassium Potassium - LT

Material Details

Final Magnetic Moment
0.194 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
0.029 eV

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

Energy Above Hull / Atom
0.029 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
0.89 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 44670 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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]
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.014 334.3
SiC (mp-8062) <1 1 1> <1 0 0> -0.005 167.1
SiC (mp-7631) <0 0 1> <1 0 0> -0.004 83.6
BN (mp-984) <1 0 0> <1 0 0> -0.003 250.7
SiC (mp-11714) <0 0 1> <1 0 0> -0.003 83.6
GaTe (mp-542812) <1 0 0> <1 0 0> -0.003 222.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> -0.003 195.0
TiO2 (mp-390) <1 0 1> <1 0 0> -0.002 278.6
LiTaO3 (mp-3666) <1 0 1> <1 0 0> -0.001 306.4
Mg (mp-153) <1 0 0> <1 0 0> -0.001 83.6
Au (mp-81) <1 0 0> <1 0 0> 0.000 139.3
C (mp-48) <0 0 1> <1 1 1> 0.000 337.7
Cu (mp-30) <1 0 0> <1 0 0> 0.000 222.9
Cu (mp-30) <1 1 0> <1 1 0> 0.001 315.2
AlN (mp-661) <1 0 0> <1 0 0> 0.001 250.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.002 222.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 250.7
Ag (mp-124) <1 0 0> <1 0 0> 0.003 139.3
Ni (mp-23) <1 0 0> <1 0 0> 0.003 111.4
GaN (mp-804) <1 0 0> <1 0 0> 0.003 83.6
MgO (mp-1265) <1 1 1> <1 1 0> 0.004 157.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.004 250.7
Ni (mp-23) <1 1 0> <1 1 0> 0.004 157.6
C (mp-48) <1 0 0> <1 0 0> 0.004 250.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.004 354.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.004 55.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.005 139.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.006 27.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.006 157.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.006 306.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.007 315.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.008 250.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.008 167.1
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.008 241.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.008 27.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.010 250.7
GaN (mp-804) <0 0 1> <1 1 1> 0.010 144.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.010 139.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.010 39.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.011 111.4
AlN (mp-661) <0 0 1> <1 0 0> 0.011 83.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.012 195.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.013 354.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.013 354.6
BN (mp-984) <0 0 1> <1 1 0> 0.013 197.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.013 157.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.013 236.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.014 236.4
GaN (mp-804) <1 1 0> <1 1 0> 0.014 118.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.014 222.9
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
2.31 eV
Shape factor η
5.09
Surface energy anisotropy αγ
0.043
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(110) 0.11, 0.01 2.37 0.72
(100) 0.12, 0.01 2.15 0.07
(310) 0.12, 0.01 2.20 0.18
(320) 0.12, 0.01 2.28 0.00
(210) 0.12, 0.01 1.95 0.00
(331) 0.12, 0.01 2.29 0.00
(321) 0.12, 0.01 2.11 0.02
(311) 0.12, 0.01 2.15 0.00
(211) 0.13, 0.01 1.96 0.00
(111) 0.13, 0.01 2.13 0.01
(221) 0.13, 0.01 2.21 0.00
(322) 0.13, 0.01 2.19 0.00
(332) 0.13, 0.01 2.19 0.00

Grain Boundaries

Reference for grain boundary energies and properties:
Sigma, Σ
type
rotation axis rotation angle GB plane Energy, 𝛾GB
(J/m2)
Work of Separation, Wsep
(J/m2)
Structure
(CIF)
3 tilt [110] 109.47 (112) 0.02 0.23
3 tilt [111] 180.00 (110) 0.03 0.18
3 twist [111] 60.00 (111) 0.08 0.18
5 tilt [100] 36.87 (012) 0.06 0.18
5 tilt [100] 53.13 (013) 0.07 0.16
5 twist [100] 36.87 (100) 0.09 0.16
7 twist [111] 38.21 (111) 0.05 0.21
7 tilt [111] 38.21 (132) 0.06 0.18
9 twist [110] 38.94 (110) 0.02 0.19
9 tilt [110] 38.94 (221) 0.07 0.18

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)
-1362.6 726.1 726.1 0 0 0
726.1 -1362.6 726.1 0 0 0
726.1 726.1 -1362.6 0 0 0
0 0 0 364.3 0 0
0 0 0 0 364.3 0
0 0 0 0 0 364.3
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
-16.27
Poisson's Ratio
0.44

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.097 73.803 0.201 4.267
pack_evans_james -1.097 73.804 0.022 2.760
vinet -1.097 73.779 0.203 4.192
tait -1.097 73.761 0.023 4.869
birch_euler -1.097 73.795 0.025 -0.230
pourier_tarantola -1.097 73.777 0.004 1.785
birch_lagrange -1.098 73.804 0.014 5.544
murnaghan -1.097 73.856 0.022 2.667
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.063 3
YbPrPd2 (mp-981530) 0.0000 0.007 3
YTmAl2 (mp-980662) 0.0000 0.016 3
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.002 4
VFeCoSb (mp-1066862) 0.0000 0.164 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.228 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.115 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
U (mp-108) 0.0000 0.271 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
Final Energy/Atom
-1.0810 eV
Corrected Energy
-1.0810 eV
-1.0810 eV = -1.0810 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641218
  • 426949
  • 44670
  • 641214
  • 44756
  • 53754
Submitted by
User remarks:
  • Potassium - LT

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)