material

ZnCl2

ID:

mp-22909

DOI:

10.17188/1199075


Tags: Zinc chloride - alpha

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
-1.539 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
2.76 g/cm3

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

Decomposes To
Stable
Band Gap
4.053 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
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]
C (mp-66) <1 0 0> <0 0 1> 0.000 63.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 287.1
Ni (mp-23) <1 0 0> <0 0 1> 0.000 159.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 31.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 287.1
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.001 132.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.002 63.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.002 63.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.003 132.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.003 95.7
SiC (mp-11714) <1 1 1> <1 1 0> 0.003 164.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.005 159.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.005 63.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.006 159.5
InP (mp-20351) <1 0 0> <0 0 1> 0.006 287.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.008 132.7
AlN (mp-661) <1 0 0> <1 1 1> 0.009 264.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.009 223.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.010 287.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.012 31.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.013 191.4
C (mp-48) <0 0 1> <0 0 1> 0.013 255.2
Al (mp-134) <1 1 1> <0 0 1> 0.013 223.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.014 246.8
CdS (mp-672) <1 0 0> <0 0 1> 0.015 319.0
C (mp-66) <1 1 0> <1 0 1> 0.016 199.1
Au (mp-81) <1 0 0> <0 0 1> 0.016 159.5
C (mp-48) <1 0 1> <0 0 1> 0.017 255.2
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.017 290.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.017 31.9
Mg (mp-153) <1 0 0> <0 0 1> 0.019 255.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.019 174.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.020 246.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.020 159.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.020 287.1
Au (mp-81) <1 1 0> <1 0 1> 0.021 199.1
GaN (mp-804) <1 0 0> <0 0 1> 0.022 255.2
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.022 132.7
CsI (mp-614603) <1 1 0> <1 0 1> 0.023 265.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.023 127.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.024 287.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.025 159.5
Al (mp-134) <1 0 0> <0 0 1> 0.026 31.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.026 58.2
Ag (mp-124) <1 0 0> <0 0 1> 0.027 159.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.028 255.2
InP (mp-20351) <1 1 0> <1 0 1> 0.028 199.1
BN (mp-984) <1 0 0> <0 0 1> 0.029 95.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.029 63.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.030 164.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 -1 8 -0 -0 0
-1 12 8 -0 -0 -0
8 8 17 0 -0 0
-0 -0 0 8 0 -0
-0 -0 -0 0 8 -0
0 -0 0 -0 -0 4
Compliance Tensor Sij (10-12Pa-1)
147.1 69.6 -97.9 0 0 0
69.6 147.1 -97.9 0 0 0
-97.9 -97.9 147 0 0 0
0 0 0 133.3 0 0
0 0 0 0 133.3 0
0 0 0 0 0 244.1
Shear Modulus GV
6 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
2.60
Poisson's Ratio
0.21

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.02391 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02391 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.11106
Piezoelectric Modulus ‖eijmax
0.03058 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.84 0.02 0.04
0.02 2.85 0.05
0.04 0.05 2.91
Dielectric Tensor εij (total)
4.87 0.29 0.50
0.29 4.99 0.62
0.50 0.62 5.73
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.87
Polycrystalline dielectric constant εpoly
(total)
5.20
Refractive Index n
1.69
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cl Zn
Final Energy/Atom
-2.7985 eV
Corrected Energy
-16.7911 eV
-16.7911 eV = -16.7911 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27673
  • 26154
  • 15916

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)