material

ZnF2

ID:

mp-7709

DOI:

10.17188/1300170


Tags: Zinc fluoride - phase II

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
-2.612 eV

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

Energy Above Hull / Atom
0.006 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
4.75 g/cm3

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

Decomposes To
ZnF2
Band Gap
3.560 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
Mg (mp-153) <1 0 0> <0 0 1> 0.004 50.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.013 212.5
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.013 314.5
BN (mp-984) <1 0 0> <0 1 0> 0.014 192.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.016 336.0
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.017 192.8
Ni (mp-23) <1 1 0> <1 0 1> 0.017 157.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.018 175.0
MgO (mp-1265) <1 1 1> <1 0 1> 0.019 157.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.020 100.0
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.020 302.9
BN (mp-984) <0 0 1> <0 0 1> 0.021 125.0
CsI (mp-614603) <1 1 0> <0 1 1> 0.022 260.3
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.022 185.9
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.022 185.9
BN (mp-984) <1 0 1> <1 1 1> 0.023 240.0
CsI (mp-614603) <1 0 0> <0 1 1> 0.024 185.9
AlN (mp-661) <1 1 0> <0 0 1> 0.027 324.9
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.027 260.3
LiF (mp-1138) <1 1 1> <1 1 0> 0.031 286.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.033 125.0
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.033 185.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.034 125.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.036 39.3
GaN (mp-804) <0 0 1> <0 0 1> 0.037 224.9
C (mp-66) <1 0 0> <1 1 0> 0.045 204.9
GaN (mp-804) <1 1 0> <1 0 1> 0.048 118.0
Ni (mp-23) <1 0 0> <1 1 0> 0.051 122.9
GaP (mp-2490) <1 1 0> <0 1 1> 0.054 260.3
CdS (mp-672) <0 0 1> <0 1 0> 0.055 247.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.060 157.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.061 245.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.063 163.9
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.063 151.8
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.064 302.9
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.064 235.9
GaN (mp-804) <1 0 0> <0 0 1> 0.065 50.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.068 220.3
CdTe (mp-406) <1 0 0> <0 1 0> 0.068 220.3
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.069 110.1
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.070 55.1
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.071 185.9
GaAs (mp-2534) <1 0 0> <1 1 0> 0.081 163.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.084 30.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.087 224.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.088 91.1
Ag (mp-124) <1 0 0> <0 1 0> 0.089 137.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.089 151.8
NaCl (mp-22862) <1 0 0> <1 1 0> 0.093 163.9
CdS (mp-672) <1 0 1> <0 1 0> 0.094 192.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 74 81 0 0 0
74 131 80 0 0 0
81 80 117 0 0 0
0 0 0 42 0 0
0 0 0 0 37 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
11.6 -2.8 -6.2 0 0 0
-2.8 13.8 -7.6 0 0 0
-6.2 -7.6 18.1 0 0 0
0 0 0 23.8 0 0
0 0 0 0 27.1 0
0 0 0 0 0 34.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.35

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.52 -0.00 -0.00
-0.00 2.59 -0.00
0.00 0.00 2.55
Dielectric Tensor εij (total)
8.72 0.00 -0.01
-0.00 8.10 -0.02
-0.01 -0.02 8.30
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.55
Polycrystalline dielectric constant εpoly
(total)
8.38
Refractive Index n
1.60
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: F Zn
Final Energy/Atom
-3.9830 eV
Corrected Energy
-47.7956 eV
-47.7956 eV = -47.7956 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20364

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)