material

KMnF3

ID:

mp-555359

DOI:

10.17188/1268768


Tags: Potassium manganese fluoride Potassium trifluoromanganate(II) - HP Potassium manganese(II) fluoride

Material Details

Final Magnetic Moment
10.000 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
-3.044 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
3.26 g/cm3

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

Decomposes To
KMnF3
Band Gap
2.780 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
I4/mcm [140]
Hall
-I 4 2c
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 ↑ ↓

  • 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]
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.002 215.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.004 143.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.005 35.9
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.008 188.0
MgO (mp-1265) <1 1 1> <1 0 1> 0.008 62.7
Te2W (mp-22693) <0 1 0> <1 1 1> 0.011 162.1
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.012 62.7
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.016 188.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.017 323.1
Fe3O4 (mp-19306) <1 1 1> <1 0 1> 0.019 125.3
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.020 125.3
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.020 125.3
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.021 102.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.024 71.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.025 51.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.027 35.9
Ni (mp-23) <1 0 0> <1 0 0> 0.030 256.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.030 205.5
C (mp-48) <0 0 1> <0 0 1> 0.033 251.3
C (mp-66) <1 0 0> <0 0 1> 0.039 323.1
InP (mp-20351) <1 0 0> <0 0 1> 0.042 35.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.042 215.4
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.044 313.4
PbS (mp-21276) <1 1 0> <1 0 0> 0.048 51.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.049 287.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.050 323.1
Al (mp-134) <1 1 0> <1 0 0> 0.050 205.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.053 287.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.056 179.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.062 256.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.062 71.8
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.066 251.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.070 154.1
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.071 250.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.071 287.2
AlN (mp-661) <1 0 1> <1 0 1> 0.072 125.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.084 308.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.084 243.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.085 323.1
Cu (mp-30) <1 1 0> <1 0 1> 0.098 188.0
Ni (mp-23) <1 1 0> <1 0 0> 0.100 51.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.100 179.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.104 143.6
TiO2 (mp-390) <1 0 1> <1 0 1> 0.106 313.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.106 256.9
CdS (mp-672) <0 0 1> <1 1 1> 0.112 243.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.117 179.5
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.131 243.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.133 179.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.139 323.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 41 40 0 0 0
41 88 40 0 -0 -0
40 40 117 -0 -0 -0
0 0 -0 22 -0 -0
0 -0 -0 -0 22 0
0 -0 -0 -0 0 35
Compliance Tensor Sij (10-12Pa-1)
15.6 -5.7 -3.4 0 0 0
-5.7 15.6 -3.4 0 0 0
-3.4 -3.4 10.9 0 0 0
0 0 0 45.4 0 0
0 0 0 0 45.4 0
0 0 0 0 0 28.9
Shear Modulus GV
27 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.23 0.00 0.00
0.00 2.23 0.00
0.00 0.00 2.23
Dielectric Tensor εij (total)
10.27 -0.44 -0.54
-0.44 9.98 -0.77
-0.54 -0.77 9.64
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.23
Polycrystalline dielectric constant εpoly
(total)
9.96
Refractive Index n
1.49
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
30
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: F K_sv Mn_pv
Final Energy/Atom
-5.6115 eV
Corrected Energy
-59.4769 eV
-59.4769 eV = -56.1152 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246919
  • 246920
  • 246921
  • 75412
  • 75413
  • 75414

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)