material

Kr

ID:

mp-612118

DOI:

10.17188/1277718

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. 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
Unknown
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
7.223 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
  • 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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-2 -0 -0 0 0 0
-0 -2 -0 0 0 0
-0 -0 -2 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
-508.8 83 83 0 0 0
83 -508.8 83 0 0 0
83 83 -508.8 0 0 0
0 0 0 3094.1 0 0
0 0 0 0 3094.1 0
0 0 0 0 0 3094.1
Shear Modulus GV
-0 GPa
Bulk Modulus KV
-1 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
-1 GPa
Elastic Anisotropy
-6.00
Poisson's Ratio
0.67

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
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

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)