material

ZnCl2

ID:

mp-567279

DOI:

10.17188/1273784

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaGeS4 (mp-675437) 0.6623 0.140 3
InPS4 (mp-20790) 0.5514 0.000 3
GaCuI4 (mp-29403) 0.4890 0.000 3
AlCuCl4 (mp-28020) 0.5004 0.000 3
GaCuCl4 (mp-29362) 0.4712 0.000 3
HgI2 (mp-568742) 0.4769 0.002 2
HgI2 (mp-583213) 0.4803 0.000 2
HgI2 (mp-23192) 0.3441 0.000 2
WS2 (mvc-7053) 0.4599 0.751 2
GeS2 (mp-1071032) 0.3416 0.096 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc chloride - gamma

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)