material

HfVF6

ID:

mp-557938

DOI:

10.17188/1270088


Tags: Vanadium(II) hexafluorohafnate

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-3.778 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
4.08 g/cm3

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

Decomposes To
Stable
Band Gap
3.230 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 94455 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 271.6
Ni (mp-23) <1 1 0> <1 1 0> 0.005 192.0
C (mp-66) <1 1 0> <1 1 0> 0.007 288.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.013 271.6
Mg (mp-153) <1 1 1> <1 0 0> 0.018 271.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.022 271.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.030 135.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.031 135.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.040 271.6
Si (mp-149) <1 0 0> <1 0 0> 0.046 271.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.051 288.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.051 271.6
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.122 117.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.132 96.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.136 117.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.147 96.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.152 135.8
Mg (mp-153) <1 0 0> <1 1 0> 0.161 288.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.162 67.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.169 271.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.170 288.1
Ag (mp-124) <1 1 1> <1 1 1> 0.171 117.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.175 288.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.181 67.9
Ag (mp-124) <1 1 0> <1 1 0> 0.186 96.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.217 288.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.220 288.1
GaN (mp-804) <1 1 1> <1 0 0> 0.221 271.6
Ge (mp-32) <1 1 0> <1 1 0> 0.223 96.0
Ag (mp-124) <1 0 0> <1 0 0> 0.228 67.9
Mg (mp-153) <1 0 1> <1 0 0> 0.243 203.7
Al (mp-134) <1 0 0> <1 0 0> 0.260 271.6
Ge (mp-32) <1 0 0> <1 0 0> 0.274 67.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.276 192.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.320 96.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.369 192.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.388 96.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.394 67.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.402 192.0
AlN (mp-661) <1 0 1> <1 1 0> 0.428 288.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.434 271.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.478 67.9
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.498 288.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.535 271.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.561 271.6
CdS (mp-672) <1 0 0> <1 1 0> 0.719 288.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.722 135.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.773 96.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.791 203.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.843 271.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
200 13 13 0 0 0
13 200 13 0 0 0
13 13 200 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
5 -0.3 -0.3 0 0 0
-0.3 5 -0.3 0 0 0
-0.3 -0.3 5 0 0 0
0 0 0 74.1 0 0
0 0 0 0 74.1 0
0 0 0 0 0 74.1
Shear Modulus GV
46 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
6.08
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.18 0.00 0.00
0.00 2.18 -0.00
0.00 -0.00 2.18
Dielectric Tensor εij (total)
4.52 0.00 0.00
0.00 4.52 -0.00
0.00 -0.00 4.52
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.18
Polycrystalline dielectric constant εpoly
(total)
4.52
Refractive Index n
1.48
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrVF6 (mp-630519) 0.0512 0.000 3
ZrCrF6 (mp-555506) 0.0434 0.053 3
HfVF6 (mp-630476) 0.0059 0.000 3
ZrCrF6 (mp-608307) 0.0457 0.053 3
ZrVF6 (mp-557686) 0.0522 0.000 3
CoAg3(CN)6 (mp-6573) 0.6412 0.243 4
ErCo(CN)6 (mp-6185) 0.6797 0.041 4
CdPd(CN)6 (mp-606650) 0.5506 0.378 4
FeAg3(CN)6 (mp-568663) 0.6766 0.315 4
TaF3 (mp-8338) 0.1149 0.445 2
CrO3 (mvc-11548) 0.1147 0.402 2
UO3 (mp-375) 0.1149 0.000 2
TiF3 (mp-555601) 0.0959 0.000 2
CrO3 (mvc-11943) 0.1147 0.402 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
V: 3.25 eV
Pseudopotentials
VASP PAW: Hf_pv V_pv F
Final Energy/Atom
-7.0326 eV
Corrected Energy
-60.7332 eV
Uncorrected energy = -56.2612 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV Corrected energy = -60.7332 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94455
Submitted by
User remarks:
  • Vanadium(II) 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)