material

Rb2NiF6

ID:

mp-556417

DOI:

10.17188/1269337


Tags: Rubidium hexafluoroniccolate(IV)

Material Details

Final Magnetic Moment
0.006 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
-2.369 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
3.59 g/cm3

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

Decomposes To
Stable
Band Gap
2.385 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 29005 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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]
Ni (mp-23) <1 1 0> <1 1 0> 0.000 104.5
Ag (mp-124) <1 0 0> <1 0 0> 0.002 295.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 295.5
Al (mp-134) <1 1 0> <1 1 0> 0.004 208.9
Al (mp-134) <1 0 0> <1 0 0> 0.004 147.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 295.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 208.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.011 147.7
Ge (mp-32) <1 0 0> <1 0 0> 0.014 295.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.014 147.7
Si (mp-149) <1 0 0> <1 0 0> 0.015 147.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.017 295.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.018 295.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.019 128.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.020 104.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.020 208.9
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.021 255.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.021 73.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.023 104.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.024 208.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.026 147.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.029 221.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.034 128.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.035 104.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.038 73.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.048 208.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.057 104.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.062 73.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.067 147.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.068 221.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.071 147.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.081 221.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.088 295.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.092 208.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.092 147.7
GaTe (mp-542812) <1 0 1> <1 0 0> 0.100 295.5
C (mp-66) <1 1 1> <1 0 0> 0.108 221.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.108 221.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.114 104.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.121 104.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.124 73.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.127 221.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.129 295.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.132 73.9
InP (mp-20351) <1 1 0> <1 1 0> 0.149 104.5
InP (mp-20351) <1 0 0> <1 0 0> 0.161 73.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.173 295.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.175 295.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.194 104.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.211 73.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 6 6 0 0 0
6 32 6 0 0 0
6 6 32 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
32.8 -4.9 -4.9 0 0 0
-4.9 32.8 -4.9 0 0 0
-4.9 -4.9 32.8 0 0 0
0 0 0 136 0 0
0 0 0 0 136 0
0 0 0 0 0 136
Shear Modulus GV
10 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.24 0.00 0.00
0.00 2.24 -0.00
0.00 -0.00 2.24
Dielectric Tensor εij (total)
5.21 0.00 0.00
0.00 5.21 -0.00
0.00 -0.00 5.21
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.24
Polycrystalline dielectric constant εpoly
(total)
5.21
Refractive Index n
1.50
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2CoF6 (mp-650864) 0.0141 0.000 3
Cs2PdF6 (mp-504729) 0.0393 0.000 3
Rb2MnF6 (mp-614121) 0.0440 0.000 3
Rb2GeF6 (mp-8812) 0.0092 0.000 3
K2SiF6 (mp-3042) 0.0257 0.000 3
Cs4TlSbCl12 (mp-650007) 0.5996 0.000 4
Cs2TlSiH6 (mp-989560) 0.7287 0.015 4
Cs4BiSbCl12 (mp-23583) 0.6466 0.000 4
LiMgH6Ir (mp-866640) 0.5301 0.000 4
Rb19O3 (mp-779582) 0.6503 0.043 2
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Rb_sv Ni_pv F
Final Energy/Atom
-3.9354 eV
Corrected Energy
-37.5828 eV
-37.5828 eV = -35.4188 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29005
Submitted by
User remarks:
  • Rubidium hexafluoroniccolate(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)