material

ZnCl2

ID:

mp-567279

DOI:

10.17188/1273784


Tags: Zinc chloride - gamma

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
Non-magnetic
Formation Energy / Atom
-1.534 eV

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

Energy Above Hull / Atom
0.005 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
2.75 g/cm3

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

Decomposes To
ZnCl2
Band Gap
3.876 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/nmc [137]
Hall
P 4n 2n 1n
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 124.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.001 110.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.001 124.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.001 27.6
Ni (mp-23) <1 0 0> <0 0 1> 0.001 110.4
Ag (mp-124) <1 0 0> <0 0 1> 0.002 69.0
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.002 165.7
CdSe (mp-2691) <1 0 0> <1 0 1> 0.005 232.2
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.006 128.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.006 124.3
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.006 220.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.007 139.3
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.007 232.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.008 232.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.008 220.9
InAs (mp-20305) <1 0 0> <1 0 1> 0.009 232.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.009 232.2
CdS (mp-672) <1 0 0> <1 0 1> 0.010 232.2
C (mp-66) <1 1 0> <1 0 1> 0.010 232.2
Au (mp-81) <1 1 0> <0 0 1> 0.010 345.1
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.011 188.1
SiC (mp-8062) <1 1 0> <1 1 1> 0.012 321.0
LaF3 (mp-905) <1 1 0> <1 0 1> 0.012 92.9
PbSe (mp-2201) <1 0 0> <1 0 1> 0.012 232.2
Au (mp-81) <1 0 0> <0 0 1> 0.013 69.0
Mg (mp-153) <1 1 0> <1 1 1> 0.014 256.8
AlN (mp-661) <0 0 1> <0 0 1> 0.014 151.9
AlN (mp-661) <1 1 0> <1 0 0> 0.015 354.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.016 256.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.016 27.6
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.017 234.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.017 359.0
Mg (mp-153) <1 0 0> <0 0 1> 0.018 82.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.019 248.5
Ag (mp-124) <1 1 0> <0 0 1> 0.019 345.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.019 310.3
Mg (mp-153) <1 0 1> <1 1 0> 0.019 188.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.020 62.7
C (mp-48) <1 0 1> <1 0 0> 0.020 177.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.021 193.3
C (mp-48) <0 0 1> <0 0 1> 0.025 110.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.025 221.7
AlN (mp-661) <1 1 1> <1 1 0> 0.030 250.8
InAs (mp-20305) <1 1 0> <1 0 1> 0.031 325.0
C (mp-48) <1 0 0> <1 0 0> 0.032 177.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.034 325.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.034 250.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.035 354.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.036 303.7
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.037 192.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 -4 3 0 0 0
-4 48 3 0 0 0
3 3 7 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
22.1 2.7 -12.3 0 0 0
2.7 22.1 -12.3 0 0 0
-12.3 -12.3 154.2 0 0 0
0 0 0 1258.8 0 0
0 0 0 0 1258.8 0
0 0 0 0 0 336.4
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
19.59
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zn Cl
Final Energy/Atom
-2.7938 eV
Corrected Energy
-16.7630 eV
-16.7630 eV = -16.7630 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26152

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)