material

Li2NbF6

ID:

mp-9752

DOI:

10.17188/1314739


Tags: High pressure experimental phase Lithium hexafluoroniobate

Material Details

Final Magnetic Moment
1.000 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
-3.250 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.030 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
3.55 g/cm3

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

Decomposes To
Nb2F5 + LiNbF6 + LiF
Band Gap
0.000 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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]
MgO (mp-1265) <1 1 0> <0 0 1> -0.362 153.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -0.228 219.1
MgO (mp-1265) <1 0 0> <0 0 1> -0.218 109.5
PbS (mp-21276) <1 0 0> <0 0 1> -0.195 109.5
TiO2 (mp-2657) <1 1 0> <0 0 1> -0.144 175.2
GaSb (mp-1156) <1 0 0> <0 0 1> -0.137 197.2
CdSe (mp-2691) <1 0 0> <0 0 1> -0.119 197.2
SiC (mp-8062) <1 1 0> <0 0 1> -0.042 109.5
CaCO3 (mp-3953) <1 1 1> <0 0 1> -0.024 153.3
SiC (mp-8062) <1 0 0> <0 0 1> -0.016 153.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 197.2
BN (mp-984) <0 0 1> <0 0 1> 0.001 21.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 65.7
BN (mp-984) <1 0 1> <1 0 1> 0.001 161.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 197.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 21.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 284.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.005 41.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 232.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.006 284.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.007 232.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.007 164.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.008 87.6
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.009 139.5
AlN (mp-661) <1 0 0> <1 0 0> 0.009 47.4
ZnO (mp-2133) <1 0 0> <1 1 1> 0.011 139.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.011 65.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.014 164.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.015 65.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.015 284.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.015 87.6
CdS (mp-672) <1 1 0> <1 1 0> 0.016 246.2
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.017 279.1
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.018 260.6
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.019 284.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.019 21.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.020 325.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.020 205.1
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.020 225.8
Cu (mp-30) <1 0 0> <0 0 1> 0.021 65.7
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.021 279.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.022 164.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.022 71.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.022 260.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.023 284.8
BN (mp-984) <1 1 0> <0 0 1> 0.023 65.7
C (mp-66) <1 1 1> <0 0 1> 0.023 21.9
Mg (mp-153) <0 0 1> <1 1 1> 0.024 186.0
CdS (mp-672) <0 0 1> <0 0 1> 0.024 197.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.026 142.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 74 42 -0 27 0
74 50 42 -0 -27 0
42 42 113 0 0 0
-0 -0 0 35 0 -27
27 -27 0 0 35 -0
0 0 0 -27 -0 -12
Compliance Tensor Sij (10-12Pa-1)
-2 12.8 -4.1 0 11.6 0
12.8 -2 -4.1 0 -11.6 0
-4.1 -4.1 11.9 0 0 0
0 0 0 10.5 0 -23.2
11.6 -11.6 0 0 10.5 0
0 0 0 -23.2 0 -29.6
Shear Modulus GV
15 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
-1159 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
-572 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
-5.04
Poisson's Ratio
-1.66

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCaNiF6 (mp-559584) 0.3252 0.000 4
LiCdCoF6 (mp-558057) 0.3487 0.044 4
LiCaCrF6 (mp-565468) 0.2932 0.000 4
LiCaGaF6 (mp-12829) 0.3202 0.000 4
LiGaPdF6 (mp-9245) 0.2793 0.007 4
Cr2N (mp-8780) 0.0798 0.000 2
V2N (mp-684903) 0.2212 0.000 2
Fe2N (mp-248) 0.1371 0.057 2
Fe2N (mp-684744) 0.2685 0.053 2
W2C (mp-567397) 0.1835 0.082 2
UV2O6 (mp-25121) 0.1786 0.004 3
Li2UCl6 (mp-676749) 0.1044 0.000 3
Li2ZrF6 (mp-4002) 0.0543 0.000 3
UCr2O6 (mp-24906) 0.1982 0.018 3
Li2MnF6 (mp-764430) 0.1713 0.027 3
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: Li_sv F Nb_pv
Final Energy/Atom
-5.7451 eV
Corrected Energy
-51.7063 eV
-51.7063 eV = -51.7063 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201755
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium hexafluoroniobate

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)