material

ZrTiF6

ID:

mp-16548

DOI:

10.17188/1192028


Tags: Titanium(II) hexafluorozirconate

Material Details

Final Magnetic Moment
2.000 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
-3.727 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.018 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
2.99 g/cm3

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

Decomposes To
Ti + TiF3 + ZrF4
Band Gap
0.000 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 0> <1 1 0> 0.001 288.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 272.2
Mg (mp-153) <1 1 1> <1 0 0> 0.014 272.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.015 136.1
Ni (mp-23) <1 1 0> <1 1 0> 0.015 192.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.022 272.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.030 272.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.044 288.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.055 136.1
Si (mp-149) <1 0 0> <1 0 0> 0.079 272.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.085 272.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.120 136.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.135 272.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.148 288.7
Ag (mp-124) <1 1 1> <1 1 1> 0.148 117.9
Ag (mp-124) <1 1 0> <1 1 0> 0.159 96.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.175 117.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.188 96.2
GaN (mp-804) <1 1 1> <1 0 0> 0.190 272.2
Ag (mp-124) <1 0 0> <1 0 0> 0.191 68.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.193 117.9
Mg (mp-153) <1 0 1> <1 0 0> 0.204 204.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.207 96.2
Al (mp-134) <1 0 0> <1 0 0> 0.220 272.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.226 68.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.234 288.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.248 68.1
Au (mp-81) <1 1 1> <1 1 1> 0.251 117.9
Au (mp-81) <1 1 0> <1 1 0> 0.269 96.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.291 288.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.296 288.7
Ge (mp-32) <1 1 0> <1 1 0> 0.300 96.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.317 192.5
Au (mp-81) <1 0 0> <1 0 0> 0.323 68.1
Ge (mp-32) <1 0 0> <1 0 0> 0.360 68.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.389 272.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.416 96.2
AlN (mp-661) <1 0 1> <1 1 0> 0.417 288.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.474 192.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.488 272.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.498 96.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.500 68.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.507 272.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.513 192.5
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.530 288.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.598 68.1
CdS (mp-672) <1 0 0> <1 1 0> 0.663 288.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.786 136.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.899 96.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.923 204.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 25 25 0 -0 0
25 204 25 0 -0 0
25 25 204 0 -0 0
0 0 0 12 0 -0
-0 -0 -0 0 12 0
0 0 0 -0 0 12
Compliance Tensor Sij (10-12Pa-1)
5 -0.6 -0.6 0 0 0
-0.6 5 -0.6 0 0 0
-0.6 -0.6 5 0 0 0
0 0 0 83.7 0 0
0 0 0 0 83.7 0
0 0 0 0 0 83.7
Shear Modulus GV
43 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
6.73
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: F Ti_pv Zr_sv
Final Energy/Atom
-6.8481 eV
Corrected Energy
-54.7848 eV
-54.7848 eV = -54.7848 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 94456

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)