material

Cs2HfF6

ID:

mp-13948

DOI:

10.17188/1189835


Tags: 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
Unknown
Formation Energy / Atom
-3.795 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 ↑ ↓

  • 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

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 2.17
Dielectric Tensor εij (total)
8.56 0.00 0.00
0.00 8.56 0.00
0.00 0.00 11.08
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.22
Polycrystalline dielectric constant εpoly
(total)
9.40
Refractive Index n
1.49
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
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

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
9.30 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
9.31 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
12.19 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
12.20 eV
derivative discontinuity
functional
GLLB-SC
2.89 eV

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ICSD IDs
  • 25600

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)