material

Kr

ID:

mp-612118

DOI:

10.17188/1277718

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Krypton

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
0.000 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
2.03 g/cm3

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

Decomposes To
Stable
Band Gap
7.182 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
We have not yet calculated a detailed bandstructure for this material

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]
LaAlO3 (mp-2920) <1 1 0> <1 1 0> -0.151 119.4
CeO2 (mp-20194) <1 1 1> <1 1 1> -0.057 219.3
Si (mp-149) <1 1 1> <1 1 1> -0.056 219.3
Ge (mp-32) <1 1 1> <1 1 1> -0.045 219.3
GaAs (mp-2534) <1 1 1> <1 1 1> -0.037 219.3
InSb (mp-20012) <1 1 1> <1 1 1> -0.033 73.1
GaP (mp-2490) <1 1 1> <1 1 1> -0.033 219.3
ZnSe (mp-1190) <1 1 1> <1 1 1> -0.032 219.3
CdTe (mp-406) <1 1 1> <1 1 1> -0.031 73.1
C (mp-48) <0 0 1> <1 1 0> -0.029 238.7
CaF2 (mp-2741) <1 1 1> <1 1 1> -0.028 219.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> -0.027 292.4
CeO2 (mp-20194) <1 1 0> <1 1 0> -0.023 179.1
Si (mp-149) <1 1 0> <1 1 0> -0.023 179.1
Mg (mp-153) <1 0 0> <1 1 0> -0.023 298.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> -0.023 179.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> -0.020 179.1
Ge (mp-32) <1 1 0> <1 1 0> -0.018 179.1
KCl (mp-23193) <1 1 1> <1 1 1> -0.018 73.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> -0.016 179.1
GaAs (mp-2534) <1 1 0> <1 1 0> -0.015 179.1
InSb (mp-20012) <1 1 0> <1 1 0> -0.014 59.7
GaP (mp-2490) <1 1 0> <1 1 0> -0.013 179.1
ZnSe (mp-1190) <1 1 0> <1 1 0> -0.013 179.1
CdTe (mp-406) <1 1 0> <1 1 0> -0.013 59.7
CaF2 (mp-2741) <1 1 0> <1 1 0> -0.011 179.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> -0.010 179.1
NaCl (mp-22862) <1 1 1> <1 1 1> -0.010 219.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> -0.010 238.7
SiC (mp-8062) <1 1 1> <1 1 1> -0.009 292.4
MgO (mp-1265) <1 1 0> <1 1 0> -0.009 238.7
TePb (mp-19717) <1 1 1> <1 1 1> -0.009 73.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> -0.008 179.1
KCl (mp-23193) <1 1 0> <1 1 0> -0.007 59.7
Al (mp-134) <1 1 0> <1 1 0> -0.007 179.1
YVO4 (mp-19133) <1 0 0> <1 1 0> -0.006 238.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> -0.005 292.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> -0.005 179.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> -0.005 219.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> -0.005 292.4
C (mp-66) <1 1 1> <1 1 1> -0.005 292.4
CsI (mp-614603) <1 1 0> <1 1 0> -0.004 179.1
SiC (mp-7631) <1 1 0> <1 1 0> -0.004 238.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> -0.004 179.1
TiO2 (mp-390) <0 0 1> <1 1 0> -0.004 298.4
NaCl (mp-22862) <1 1 0> <1 1 0> -0.004 179.1
TiO2 (mp-2657) <1 0 0> <1 1 1> -0.004 219.3
SiC (mp-8062) <1 1 0> <1 1 0> -0.004 238.7
TePb (mp-19717) <1 1 0> <1 1 0> -0.004 59.7
Te2Mo (mp-602) <0 0 1> <1 1 1> -0.003 292.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -0.056 66.603 0.033 14.596
pack_evans_james -0.056 66.608 0.004 6.234
vinet -0.056 66.512 0.036 9.467
tait -0.056 66.535 0.004 8.488
birch_euler -0.056 66.561 0.004 3.175
pourier_tarantola -0.056 66.667 0.001 4.613
birch_lagrange -0.056 67.026 0.003 7.408
murnaghan -0.056 66.717 0.004 6.035
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.185 3
GaFeNi2 (mp-1065359) 0.0412 0.067 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.057 4
CrFeCoNi (mp-1096923) 0.4019 0.129 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.007 2
Ca3Hg (mp-571484) 0.0000 0.111 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.222 2
S (mp-684673) 0.0000 1.298 1
Ta (mp-6986) 0.0000 0.246 1
V (mp-8632) 0.0000 0.245 1
Gd (mp-614502) 0.0000 0.058 1
Ni (mp-23) 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Kr
Final Energy/Atom
-0.0561 eV
Corrected Energy
-0.0561 eV
-0.0561 eV = -0.0561 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43726
  • 426950
Submitted by
User remarks:
  • Krypton

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)