material

ZnCl2
ID:

mp-22889
DOI:

10.17188/1199055

Tags: High pressure experimental phase Zinc chloride

Material Details

Final Magnetic Moment
0.008 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
-1.538 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 ↑ ↓

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%)

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:
Visualize with ELATE
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 -0.01685 0.00000
0.00000 0.00000 0.00000 0.02320 0.00000 0.00000
-0.01685 0.02320 -0.10249 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.10642 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.85 0.00 0.00
0.00 2.76 0.00
0.00 0.00 2.84
Dielectric Tensor εij (total)
5.75 0.00 0.00
0.00 4.34 0.00
0.00 0.00 5.42
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
0.94
Polycrystalline dielectric constant εpoly
(total)
0.94
Refractive Index n
0.97
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeF4 (mp-777020) 0.6393 0.098 3
GaCuI4 (mp-29403) 0.2698 0.000 3
AlCuCl4 (mp-28020) 0.2762 0.000 3
BAsO4 (mp-3277) 0.6186 0.000 3
GaCuCl4 (mp-29362) 0.2482 0.000 3
ZnCl2 (mp-571540) 0.2366 0.003 2
SbS2 (mvc-7049) 0.2357 0.231 2
MoS2 (mvc-7052) 0.2337 0.644 2
CoS2 (mvc-7057) 0.2329 0.306 2
CrS2 (mvc-7055) 0.2381 0.177 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: 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

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 2459
  • 1692
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc chloride

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)