material

Rb2HfF6

ID:

mp-13947

DOI:

10.17188/1189834


Tags: Dirubidium hexafluorohafnate 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
-3.776 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
4.66 g/cm3

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

Decomposes To
Stable
Band Gap
7.130 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

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]
TiO2 (mp-390) <1 1 0> <1 1 1> 0.000 314.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 234.8
C (mp-48) <0 0 1> <0 0 1> 0.003 100.6
C (mp-48) <1 0 0> <1 0 0> 0.004 153.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.004 134.2
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.007 212.4
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.007 212.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.007 275.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.008 153.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 153.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.010 100.6
AlN (mp-661) <1 0 1> <1 0 0> 0.012 214.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.013 167.7
C (mp-48) <1 1 1> <1 0 0> 0.014 306.5
GaTe (mp-542812) <0 1 0> <1 1 1> 0.014 188.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.014 153.3
Mg (mp-153) <0 0 1> <0 0 1> 0.014 234.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.014 33.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.014 159.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.015 234.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.015 227.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.016 201.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 33.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.018 167.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.019 153.3
AlN (mp-661) <0 0 1> <0 0 1> 0.019 33.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.020 33.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.022 301.9
Ge (mp-32) <1 1 0> <1 1 1> 0.023 188.4
LiF (mp-1138) <1 1 0> <1 1 1> 0.024 188.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.025 214.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.026 153.3
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.027 188.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.027 153.3
GaAs (mp-2534) <1 1 0> <1 1 1> 0.027 188.4
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.029 188.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.029 212.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.030 234.8
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.030 314.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.031 234.8
Al (mp-134) <1 1 1> <1 0 0> 0.031 306.5
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.032 318.1
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.033 188.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.033 234.8
SiC (mp-8062) <1 0 0> <1 0 1> 0.034 136.3
InAs (mp-20305) <1 1 0> <1 0 0> 0.035 214.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.035 92.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.037 214.6
Ni (mp-23) <1 1 1> <1 0 0> 0.037 214.6
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.038 265.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 15 13 -2 -0 0
15 40 13 2 0 0
13 13 34 0 0 0
-2 2 0 9 0 0
-0 0 0 0 9 -2
0 0 0 0 -2 12
Compliance Tensor Sij (10-12Pa-1)
32.8 -10.3 -9 11.2 0 0
-10.3 32.8 -9 -11.2 0 0
-9 -9 36.8 0 0 0
11.2 -11.2 0 122.3 0 0
0 0 0 0 122.3 22.4
0 0 0 0 22.4 86.3
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2NiWO6 (mvc-5738) 0.7381 0.105 4
Ba2LaIrO6 (mp-15889) 0.7046 0.000 4
Sr2TaFeO6 (mp-31760) 0.7493 0.000 4
Ba2LaIrO6 (mp-550081) 0.7082 0.000 4
Ba2PrRuO6 (mp-6183) 0.7414 0.000 4
SF6 (mp-975) 0.6962 0.002 2
MoF6 (mp-648545) 0.5208 0.000 2
SF6 (mp-642824) 0.6853 0.007 2
WCl6 (mp-23178) 0.7198 0.000 2
K2TiF6 (mp-3970) 0.2459 0.000 3
Cs2HfF6 (mp-13948) 0.2390 0.000 3
Tl2SnF6 (mp-10401) 0.0893 0.000 3
Cs2ZrF6 (mp-7903) 0.1693 0.000 3
Rb2ZrF6 (mp-13946) 0.0957 0.000 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: F Rb_sv Hf_pv
Final Energy/Atom
-6.0445 eV
Corrected Energy
-54.4001 eV
-54.4001 eV = -54.4001 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25599
Submitted by
User remarks:
  • Dirubidium hexafluorohafnate
  • High pressure experimental phase

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)