material

KrF2

ID:

mp-558928

DOI:

10.17188/1270558


Tags: High pressure experimental phase Krypton(II) fluoride

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
-0.383 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
2.99 g/cm3

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

Decomposes To
Stable
Band Gap
2.730 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 223.9
Au (mp-81) <1 1 0> <1 0 0> 171.4
SiC (mp-8062) <1 1 1> <1 0 0> 199.9
Ag (mp-124) <1 1 0> <1 0 0> 171.4
InP (mp-20351) <1 1 0> <1 0 0> 199.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 291.0
NaCl (mp-22862) <1 0 0> <0 0 1> 291.0
CeO2 (mp-20194) <1 1 0> <1 0 1> 254.0
Si (mp-149) <1 1 0> <1 0 1> 254.0
ZnSe (mp-1190) <1 1 0> <1 0 1> 326.6
Mg (mp-153) <1 1 0> <1 1 1> 230.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 268.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 111.9
TePb (mp-19717) <1 1 1> <0 0 1> 223.9
GaN (mp-804) <1 0 0> <1 0 1> 254.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 268.7
GaAs (mp-2534) <1 1 0> <1 0 1> 326.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 257.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 285.6
AlN (mp-661) <0 0 1> <0 0 1> 179.1
PbS (mp-21276) <1 0 0> <1 0 0> 142.8
Al (mp-134) <1 1 0> <1 0 1> 254.0
YAlO3 (mp-3792) <0 1 1> <1 0 1> 145.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 228.5
CaF2 (mp-2741) <1 1 0> <1 0 1> 217.8
C (mp-48) <1 0 0> <0 0 1> 134.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 201.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 254.0
GaP (mp-2490) <1 0 0> <1 0 1> 181.5
Si (mp-149) <1 0 0> <1 0 1> 181.5
Ga2O3 (mp-886) <0 1 0> <1 0 0> 142.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 179.1
CeO2 (mp-20194) <1 0 0> <1 0 1> 181.5
MgF2 (mp-1249) <1 1 1> <1 1 0> 121.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 290.3
InAs (mp-20305) <1 0 0> <1 0 0> 114.3
InP (mp-20351) <1 0 0> <1 0 0> 142.8
Ni (mp-23) <1 0 0> <0 0 1> 111.9
Ge (mp-32) <1 1 0> <1 0 1> 326.6
MgO (mp-1265) <1 0 0> <0 0 1> 89.6
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 145.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 114.3
SiC (mp-7631) <1 0 1> <1 0 1> 145.2
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 362.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 181.5
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 217.8
Te2W (mp-22693) <1 0 0> <1 0 1> 290.3
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 254.0
KCl (mp-23193) <1 0 0> <0 0 1> 201.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 335.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 9 13 0 0 0
9 9 13 0 0 0
13 13 17 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
1798.9 -2180 290.4 0 0 0
-2180 1798.9 290.4 0 0 0
290.4 290.4 -385.1 0 0 0
0 0 0 666 0 0
0 0 0 0 666 0
0 0 0 0 0 105.6
Shear Modulus GV
2 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
13.78
Poisson's Ratio
0.48

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CIN (mp-30068) 0.6452 0.460 3
CNCl (mp-27502) 0.5872 0.328 3
HCN (mp-644272) 0.6120 0.383 3
HCN (mp-644385) 0.6306 0.380 3
CBrN (mp-27989) 0.6433 0.366 3
KrF2 (mp-30009) 0.4257 0.007 2
XeF2 (mp-22885) 0.5130 0.000 2
CaC2 (mp-1061823) 0.6871 4.215 2
MgC2 (mp-29771) 0.6189 0.433 2
BeC2 (mp-1001023) 0.5934 0.966 2
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: Kr F
Final Energy/Atom
-1.3489 eV
Corrected Energy
-8.0935 eV
-8.0935 eV = -8.0935 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23534
Submitted by
User remarks:
  • High pressure experimental phase
  • Krypton(II) fluoride

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)