material

ZnCl2

ID:

mp-22889

DOI:

10.17188/1199055


Tags: Zinc chloride

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
-1.538 eV

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

Energy Above Hull / Atom
0.001 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
2.68 g/cm3

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

Decomposes To
ZnCl2
Band Gap
4.040 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
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%)

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]
ZnO (mp-2133) <1 0 0> <0 0 1> 0.000 209.0
TiO2 (mp-390) <1 0 1> <0 1 1> 0.001 198.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.003 212.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.003 292.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.004 148.1
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.004 66.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.005 159.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.005 125.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.006 222.1
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.006 331.5
Te2W (mp-22693) <0 0 1> <0 1 1> 0.006 66.3
C (mp-66) <1 1 1> <0 0 1> 0.006 334.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 266.2
Mg (mp-153) <1 0 0> <0 1 1> 0.007 66.3
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.007 296.2
Mg (mp-153) <0 0 1> <0 0 1> 0.007 209.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.007 308.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.008 212.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 334.5
GaN (mp-804) <1 1 0> <1 0 1> 0.008 203.1
Mg (mp-153) <1 1 0> <1 0 1> 0.008 203.1
NaCl (mp-22862) <1 1 0> <1 0 0> 0.013 319.4
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.013 331.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.013 135.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.013 222.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.014 319.4
Cu (mp-30) <1 1 1> <1 1 0> 0.014 296.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.014 212.9
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.015 222.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.016 209.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.016 209.0
BN (mp-984) <1 0 0> <0 0 1> 0.016 250.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.017 266.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.018 222.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.019 266.2
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.021 257.3
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.022 198.9
Al (mp-134) <1 1 1> <0 1 0> 0.022 257.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.022 209.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.022 222.1
AlN (mp-661) <0 0 1> <0 1 1> 0.022 331.5
C (mp-48) <1 0 1> <0 1 1> 0.022 198.9
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.023 203.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.023 257.3
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.024 257.3
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.024 203.1
NaCl (mp-22862) <1 0 0> <0 1 0> 0.025 257.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.025 319.4
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.025 331.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.026 222.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 6 2 0 0 0
6 9 3 0 0 0
2 3 18 0 0 0
0 0 0 7 0 0
0 0 0 0 4 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
68.2 -45.9 -0.4 0 0 0
-45.9 147.3 -20.8 0 0 0
-0.4 -20.8 59.2 0 0 0
0 0 0 138.6 0 0
0 0 0 0 283.5 0
0 0 0 0 0 140.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.21

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.04881 0.00000
0.00000 0.00000 0.00000 -0.04161 0.00000 0.00000
-0.06959 0.05054 0.10249 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.10249 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.84 -0.00 -0.00
0.00 2.85 0.00
0.00 -0.00 2.75
Dielectric Tensor εij (total)
5.38 0.01 0.00
0.01 5.68 0.00
0.01 0.00 4.31
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.81
Polycrystalline dielectric constant εpoly
(total)
5.12
Refractive Index n
1.68
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: Cl Zn
Final Energy/Atom
-2.7977 eV
Corrected Energy
-33.5725 eV
-33.5725 eV = -33.5725 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2459
  • 1692

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)