material

Cs2NbF6

ID:

mp-8995

DOI:

10.17188/1312910


Tags: Cesium hexafluoroniobate(IV)

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
FM
Formation Energy / Atom
-3.268 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
4.23 g/cm3

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

Decomposes To
Stable
Band Gap
0.249 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 36.9
BN (mp-984) <0 0 1> <0 0 1> 0.000 147.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.000 229.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.000 229.9
PbS (mp-21276) <1 1 0> <1 1 1> 0.001 203.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 258.4
AlN (mp-661) <0 0 1> <0 0 1> 0.004 110.8
C (mp-66) <1 0 0> <1 0 0> 0.005 229.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 258.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.006 258.4
AlN (mp-661) <1 1 0> <1 0 0> 0.007 164.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.008 258.4
TiO2 (mp-390) <1 0 0> <1 0 1> 0.008 148.2
MgO (mp-1265) <1 1 0> <1 1 1> 0.009 203.4
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.009 227.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.010 184.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.013 258.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.014 341.3
GaTe (mp-542812) <0 0 1> <1 1 0> 0.014 227.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.015 284.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.018 258.4
Ni (mp-23) <1 1 1> <0 0 1> 0.018 147.7
Al (mp-134) <1 0 0> <0 0 1> 0.024 258.4
Al (mp-134) <1 1 0> <0 0 1> 0.026 184.6
InP (mp-20351) <1 1 0> <1 1 1> 0.027 203.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.028 184.6
BN (mp-984) <1 0 0> <1 0 0> 0.031 229.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.031 32.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.033 184.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.034 98.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.038 328.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.039 36.9
Au (mp-81) <1 0 0> <1 0 0> 0.040 262.7
Ni (mp-23) <1 0 0> <1 0 0> 0.040 98.5
Cu (mp-30) <1 1 0> <1 0 0> 0.040 164.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.040 262.7
C (mp-66) <1 1 0> <1 0 0> 0.041 164.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.041 247.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.042 164.2
GaN (mp-804) <1 0 1> <1 0 0> 0.043 229.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.044 258.4
AlN (mp-661) <1 0 0> <1 1 0> 0.044 170.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.046 110.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.047 184.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.047 131.4
Ag (mp-124) <1 0 0> <1 0 0> 0.047 262.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.050 131.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.058 131.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.058 184.6
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.060 284.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 18 13 2 0 0
18 37 13 -2 0 0
13 13 25 0 0 0
2 -2 0 9 0 0
0 0 0 0 9 2
0 0 0 0 2 10
Compliance Tensor Sij (10-12Pa-1)
40.5 -16.1 -12.9 -15.8 0 0
-16.1 40.5 -12.9 15.8 0 0
-12.9 -12.9 53 0 0 0
-15.8 15.8 0 121.5 0 0
0 0 0 0 121.5 -31.7
0 0 0 0 -31.7 113.2
Shear Modulus GV
9 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.75 0.00 0.00
0.00 2.75 0.00
0.00 0.00 2.29
Dielectric Tensor εij (total)
11.61 0.00 0.00
0.00 11.61 0.00
0.00 0.00 8.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.59
Polycrystalline dielectric constant εpoly
(total)
10.56
Refractive Index n
1.61
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2NbF6 (mp-8994) 0.2317 0.000 3
Rb2RhF6 (mp-22214) 0.2414 0.000 3
Cs2IrF6 (mp-572797) 0.2337 0.000 3
Rb2IrF6 (mp-554337) 0.2128 0.000 3
Cs2TcF6 (mp-1079364) 0.2446 0.000 3
Cs4TlSbCl12 (mp-650007) 0.4791 0.000 4
Cs2TlSiH6 (mp-989560) 0.6304 0.015 4
Cs2SeClF6 (mp-989544) 0.7218 0.000 4
Cs4BiSbCl12 (mp-23583) 0.4912 0.000 4
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: Cs_sv Nb_pv F
Final Energy/Atom
-5.5359 eV
Corrected Energy
-49.8230 eV
-49.8230 eV = -49.8230 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72832
Submitted by
User remarks:
  • Cesium hexafluoroniobate(IV)

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)