material

Cs2HfF6

ID:

mp-13948

DOI:

10.17188/1189835


Tags: High pressure experimental phase Cesium hexafluorohafnate

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
-3.794 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
4.96 g/cm3

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

Decomposes To
Stable
Band Gap
7.229 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 0 0> <1 0 1> 0.000 148.0
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.003 299.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.005 327.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.006 145.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.007 327.5
C (mp-48) <0 0 1> <0 0 1> 0.008 254.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.012 299.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.014 254.7
AlN (mp-661) <0 0 1> <0 0 1> 0.015 109.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.023 33.3
PbS (mp-21276) <1 1 0> <1 1 1> 0.025 204.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.025 233.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.025 173.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.026 109.2
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.026 288.5
MgO (mp-1265) <1 1 0> <1 1 1> 0.026 204.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.028 109.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.033 109.2
KCl (mp-23193) <1 1 0> <1 0 0> 0.035 233.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.036 288.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.037 254.7
NaCl (mp-22862) <1 1 0> <0 0 1> 0.038 182.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.039 233.2
C (mp-66) <1 0 0> <1 0 0> 0.039 233.2
GaN (mp-804) <0 0 1> <0 0 1> 0.041 36.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.041 182.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.041 115.4
Cu (mp-30) <1 0 0> <1 0 0> 0.042 233.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.043 166.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 254.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.045 254.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.045 299.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.046 299.9
GaN (mp-804) <1 0 1> <1 0 0> 0.046 233.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.048 182.0
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.049 288.5
ZnO (mp-2133) <0 0 1> <1 0 1> 0.050 148.0
CdS (mp-672) <0 0 1> <0 0 1> 0.053 109.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.053 182.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.054 233.2
Mg (mp-153) <0 0 1> <1 0 1> 0.054 148.0
GaN (mp-804) <1 1 0> <1 1 0> 0.054 57.7
GaN (mp-804) <1 0 0> <1 0 0> 0.054 33.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.055 173.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.057 233.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.057 166.6
Ni (mp-23) <1 1 0> <1 0 1> 0.058 345.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 1> 0.058 246.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.060 254.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.061 173.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 16 13 -3 -0 0
16 37 13 3 0 0
13 13 26 0 0 0
-3 3 0 8 0 0
-0 0 0 0 8 -3
0 0 0 0 -3 10
Compliance Tensor Sij (10-12Pa-1)
39.6 -14.4 -12.8 19.8 0 0
-14.4 39.6 -12.8 -19.8 0 0
-12.8 -12.8 51 0 0 0
19.8 -19.8 0 134.3 0 0
0 0 0 0 134.3 39.7
0 0 0 0 39.7 107.9
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
0.62
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2LaIrO6 (mp-15889) 0.7392 0.000 4
Sr2TaFeO6 (mp-31760) 0.7322 0.000 4
Ba2LaIrO6 (mp-550081) 0.6775 0.000 4
SF6 (mp-975) 0.6028 0.002 2
MoF6 (mp-648545) 0.4781 0.000 2
SF6 (mp-642824) 0.6687 0.007 2
WCl6 (mp-23178) 0.6069 0.000 2
Cs2SnF6 (mp-7297) 0.1555 0.000 3
Rb2HfF6 (mp-13947) 0.2390 0.000 3
TiTl2F6 (mp-10402) 0.2401 0.000 3
Tl2SnF6 (mp-10401) 0.2289 0.000 3
Cs2ZrF6 (mp-7903) 0.0837 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 Cs_sv Hf_pv
Final Energy/Atom
-6.0380 eV
Corrected Energy
-54.3421 eV
-54.3421 eV = -54.3421 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25600
Submitted by
User remarks:
  • High pressure experimental phase
  • Cesium hexafluorohafnate

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)