material

KMgF3

ID:

mp-3448

DOI:

10.17188/1206838


Tags: Potassium magnesium fluoride Parascandolaite Potassium magnesium trifluoride Unnamed_Perovskite High pressure experimental phase

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
-3.565 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
3.00 g/cm3

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

Decomposes To
Stable
Band Gap
6.954 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

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

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]
CdS (mp-672) <0 0 1> <1 1 1> 0.000 199.2
Ni (mp-23) <1 1 0> <1 1 0> 0.001 69.7
Ni (mp-23) <1 1 1> <1 1 1> 0.001 85.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 199.2
Mg (mp-153) <0 0 1> <1 1 1> 0.002 113.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.003 185.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.004 199.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 32.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 46.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.006 185.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.006 82.2
Cu (mp-30) <1 0 0> <1 0 0> 0.008 65.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.012 32.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.013 46.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.014 255.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.014 255.6
CdSe (mp-2691) <1 1 1> <1 1 1> 0.015 199.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.015 113.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.016 113.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.016 213.6
Al (mp-134) <1 0 0> <1 0 0> 0.016 16.4
Al (mp-134) <1 1 0> <1 1 0> 0.017 23.2
Si (mp-149) <1 1 0> <1 1 0> 0.017 255.6
Al (mp-134) <1 1 1> <1 1 1> 0.017 28.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.017 199.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.018 232.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.019 255.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.021 131.4
BN (mp-984) <0 0 1> <1 1 1> 0.024 113.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.026 199.2
CdS (mp-672) <1 0 1> <1 1 0> 0.026 162.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.032 185.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.033 255.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.035 312.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.036 312.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.036 28.5
Ge (mp-32) <1 0 0> <1 0 0> 0.036 32.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.037 28.5
Ge (mp-32) <1 1 0> <1 1 0> 0.037 46.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.037 147.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.040 16.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.040 232.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.040 23.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.040 28.5
Si (mp-149) <1 0 0> <1 0 0> 0.041 147.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.042 199.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.043 199.2
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.044 302.1
C (mp-48) <0 0 1> <1 1 1> 0.047 85.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.050 28.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 38 38 0 0 0
38 117 38 0 0 0
38 38 117 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
10.1 -2.4 -2.4 0 0 0
-2.4 10.1 -2.4 0 0 0
-2.4 -2.4 10.1 0 0 0
0 0 0 22.8 0 0
0 0 0 0 22.8 0
0 0 0 0 0 22.8
Shear Modulus GV
42 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Mn4N (mp-505622) 0.0000 0.000 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Sr3Bi2 (mp-1013587) 0.0000 0.372 2
Ag3SI (mp-558189) 0.0000 0.104 3
Cr3IrN (mp-505628) 0.0000 0.006 3
Ca3BiN (mp-31149) 0.0000 0.000 3
Sc3TlC (mp-4230) 0.0000 0.000 3
LaGaO3 (mp-9831) 0.0000 1.446 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 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: F Mg_pv K_sv
Final Energy/Atom
-4.9596 eV
Corrected Energy
-24.7978 eV
-24.7978 eV = -24.7978 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 192409
  • 40477
  • 40476
  • 56096
  • 28949
  • 94089
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium magnesium trifluoride
  • Parascandolaite

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)