material

Rb2ZrF6

ID:

mp-13946

DOI:

10.17188/1189833


Tags: High pressure experimental phase Rubidium hexafluorozirconate

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
-3.683 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
6.642 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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 238.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 238.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 136.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 306.4
BN (mp-984) <0 0 1> <0 0 1> 0.002 136.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 306.4
AlN (mp-661) <0 0 1> <0 0 1> 0.003 34.0
C (mp-48) <1 0 0> <1 0 0> 0.004 154.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 136.2
Mg (mp-153) <0 0 1> <0 0 1> 0.005 238.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 238.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.007 238.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.008 102.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.009 216.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.010 238.3
Si (mp-149) <1 0 0> <0 0 1> 0.010 238.3
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.011 213.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.012 170.2
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.012 321.8
AlN (mp-661) <1 0 1> <1 0 0> 0.013 216.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.014 170.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.014 267.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.014 170.2
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.015 213.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.017 160.4
LiF (mp-1138) <1 1 0> <1 1 1> 0.018 190.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.018 154.4
Cu (mp-30) <1 0 0> <0 0 1> 0.019 272.4
TiO2 (mp-390) <1 1 0> <1 1 1> 0.019 317.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.019 136.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.021 154.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.021 154.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.022 92.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 154.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.023 154.4
CdS (mp-672) <0 0 1> <0 0 1> 0.026 136.2
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.027 213.9
Ge (mp-32) <1 1 0> <1 1 1> 0.028 190.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.031 229.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.032 136.2
WS2 (mp-224) <1 0 0> <1 1 0> 0.032 320.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.034 321.8
Si (mp-149) <1 1 0> <0 0 1> 0.035 170.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.035 170.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.036 185.3
GaN (mp-804) <0 0 1> <0 0 1> 0.036 238.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.036 154.4
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.037 267.4
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.038 317.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.040 154.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 16 14 -2 -0 0
16 40 14 2 0 0
14 14 30 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)
33 -9.8 -10.9 9.2 0 0
-9.8 33 -10.9 -9.2 0 0
-10.9 -10.9 43.1 0 0 0
9.2 -9.2 0 120.5 0 0
0 0 0 0 120.5 18.5
0 0 0 0 18.5 85.6
Shear Modulus GV
10 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
0.31
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2LaIrO6 (mp-15889) 0.7222 0.000 4
Ba2LaIrO6 (mp-550081) 0.7039 0.000 4
SF6 (mp-975) 0.7095 0.002 2
MoF6 (mp-648545) 0.5451 0.000 2
SF6 (mp-642824) 0.6909 0.007 2
Rb2NbF6 (mp-8994) 0.2772 0.000 3
Rb2HfF6 (mp-13947) 0.0957 0.000 3
Tl2SnF6 (mp-10401) 0.1746 0.000 3
Cs2ZrF6 (mp-7903) 0.2045 0.000 3
K2ReF6 (mp-7824) 0.2687 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 Zr_sv
Final Energy/Atom
-5.7949 eV
Corrected Energy
-52.1538 eV
-52.1538 eV = -52.1538 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25597
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium hexafluorozirconate

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)