material

ZnF2

ID:

mp-1873

DOI:

10.17188/1193410


Tags: Zinc difluoride Zinc fluoride

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
-2.618 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
4.67 g/cm3

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

Decomposes To
Stable
Band Gap
3.480 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge (mp-32) <1 0 0> <1 0 1> 0.000 166.1
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.000 138.4
C (mp-66) <1 0 0> <1 0 0> 0.008 76.5
GaAs (mp-2534) <1 0 0> <1 0 1> 0.008 166.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.008 346.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.008 122.4
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.008 138.4
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.009 137.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.009 173.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.009 115.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.014 55.4
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.015 214.1
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.018 138.4
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.019 253.0
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.020 166.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.024 230.6
Al (mp-134) <1 1 0> <1 0 1> 0.026 138.4
CdS (mp-672) <1 1 1> <0 0 1> 0.030 207.6
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.034 138.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.035 115.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.038 55.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.038 161.4
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.039 138.4
NaCl (mp-22862) <1 1 1> <1 0 0> 0.039 168.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.040 110.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.040 214.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.042 108.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.045 221.4
GaN (mp-804) <0 0 1> <1 0 0> 0.046 107.1
NaCl (mp-22862) <1 1 0> <1 0 1> 0.048 138.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.048 281.2
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.049 281.2
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.053 137.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.053 305.9
GaN (mp-804) <1 0 1> <1 0 0> 0.053 76.5
CdS (mp-672) <1 0 0> <1 1 0> 0.054 86.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.064 214.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.066 122.4
Al (mp-134) <1 1 1> <1 1 1> 0.066 253.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.067 137.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.068 107.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.068 107.1
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.068 193.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.068 137.7
Mg (mp-153) <1 0 1> <1 0 0> 0.069 76.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.069 138.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.069 91.8
WS2 (mp-224) <1 0 0> <1 0 0> 0.074 45.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.074 115.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.076 193.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 83 83 0 0 0
83 115 82 0 0 0
83 82 115 0 0 0
0 0 0 75 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
9.1 -3.8 -3.8 0 0 0
-3.8 19.3 -11 0 0 0
-3.8 -11 19.3 0 0 0
0 0 0 13.4 0 0
0 0 0 0 30.8 0
0 0 0 0 0 30.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
1.37
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.59 0.00 0.00
-0.00 2.54 0.05
-0.00 0.05 2.53
Dielectric Tensor εij (total)
6.75 -0.00 -0.00
-0.00 8.84 0.07
-0.00 0.07 8.82
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.56
Polycrystalline dielectric constant εpoly
(total)
8.14
Refractive Index n
1.60
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: F Zn
Final Energy/Atom
-3.9887 eV
Corrected Energy
-23.9321 eV
-23.9321 eV = -23.9321 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14146
  • 76270
  • 53981
  • 9169
  • 26606
  • 280605

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)