material

KHgF3
ID:

mp-7483
DOI:

10.17188/1288488

Tags: Potassium mercury fluoride

Material Details

Final Magnetic Moment
0.001 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
-2.223 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
5.06 g/cm3

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

Decomposes To
Stable
Band Gap
1.161 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Ag (mp-124) <1 1 0> <1 1 0> 0.000 269.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 329.3
AlN (mp-661) <0 0 1> <1 1 1> 0.001 110.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.001 105.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.003 190.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.004 329.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.005 190.5
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.006 239.5
Au (mp-81) <1 1 0> <1 1 0> 0.007 269.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.007 329.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.010 329.3
BN (mp-984) <0 0 1> <1 1 1> 0.013 146.7
C (mp-48) <0 0 1> <1 1 1> 0.013 36.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.024 183.3
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.025 256.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.027 329.3
CdS (mp-672) <1 1 1> <1 1 0> 0.027 209.6
C (mp-48) <1 0 0> <1 0 0> 0.041 232.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.046 269.5
Cu (mp-30) <1 0 0> <1 0 0> 0.049 105.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.049 190.5
C (mp-66) <1 1 0> <1 1 0> 0.051 329.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.054 330.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.054 296.4
TiO2 (mp-390) <1 0 1> <1 1 0> 0.055 119.8
C (mp-48) <1 0 1> <1 0 0> 0.055 317.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.056 146.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.060 105.9
TiO2 (mp-390) <1 0 0> <1 1 0> 0.061 329.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.061 190.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.061 275.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.064 127.0
BN (mp-984) <1 1 1> <1 0 0> 0.065 275.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.068 105.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.068 105.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.069 239.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.070 329.3
Mg (mp-153) <0 0 1> <1 0 0> 0.074 105.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.075 329.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.079 63.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.080 329.3
C (mp-48) <1 1 0> <1 1 0> 0.081 269.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.082 190.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.085 105.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.087 84.7
Ni (mp-23) <1 1 1> <1 1 1> 0.097 146.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.098 329.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.106 179.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.110 89.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.112 190.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
88 32 32 0 0 0
32 88 32 0 0 0
32 32 88 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
14.1 -3.8 -3.8 0 0 0
-3.8 14.1 -3.8 0 0 0
-3.8 -3.8 14.1 0 0 0
0 0 0 131.5 0 0
0 0 0 0 131.5 0
0 0 0 0 0 131.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
2.34
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlSnO3 (mvc-11052) 0.0090 1.319 3
KAgF3 (mp-13819) 0.0085 0.000 3
TlIO3 (mp-546200) 0.0090 0.257 3
FeBiO3 (mp-561388) 0.0060 0.255 3
YbAlO3 (mp-758371) 0.0089 0.000 3
La2ReNiO6 (mp-1078601) 0.0116 0.288 4
Ba2ScSbO6 (mp-20709) 0.0116 2.196 4
Sr2GaSbO6 (mp-6065) 0.0115 0.039 4
Ba2YbSbO6 (mp-14223) 0.0116 1.747 4
Ba2NbFeO6 (mp-1096853) 0.0116 2.749 4
Ca3Sb2 (mp-1013546) 0.0116 0.421 2
Ba3Sb2 (mp-1013582) 0.0116 0.409 2
Ca3Bi2 (mp-1013735) 0.0116 0.366 2
Ba3Bi2 (mp-1013736) 0.0116 0.388 2
Ba3N2 (mp-1013528) 0.0116 0.683 2
BaLaMgBiO6 (mp-41414) 0.0477 0.096 5
BaLaMgNbO6 (mp-39288) 0.0645 0.090 5
SrLaNbZnO6 (mp-41918) 0.0649 0.126 5
SrLaMnCoO6 (mp-40761) 0.0396 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0430 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7286 0.065 6
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 Hg F
Final Energy/Atom
-3.3578 eV
Corrected Energy
-18.1749 eV
Uncorrected energy = -16.7889 eV Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV Corrected energy = -18.1749 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 15170
Submitted by
User remarks:
  • Potassium mercury 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)