material

ZnCl2

ID:

mp-22909

DOI:

10.17188/1199075


Tags: High pressure experimental phase 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
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
0.000 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
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 69.6 -97.8 0 0 0
69.6 147 -97.8 0 0 0
-97.8 -97.8 147 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
2.59
Poisson's Ratio
0.21

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 -0.00000 -0.01418 0.00000 0.00000
0.00000 -0.00000 0.00000 0.00000 -0.01418 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.01418
Piezoelectric Modulus ‖eijmax
0.01418 C/m2
Crystallographic Direction vmax
-0.59029
0.48683
0.64386

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.85 -0.00 -0.00
-0.00 2.85 0.00
-0.00 0.00 2.91
Dielectric Tensor εij (total)
4.98 -0.00 -0.00
-0.00 4.98 0.00
-0.00 0.00 5.77
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.96
Polycrystalline dielectric constant εpoly
(total)
0.96
Refractive Index n
0.98
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InPS4 (mp-20790) 0.6704 0.000 3
GaCuI4 (mp-29403) 0.1291 0.000 3
AlCuCl4 (mp-28020) 0.2820 0.000 3
BAsO4 (mp-3277) 0.6796 0.000 3
GaCuCl4 (mp-29362) 0.2278 0.000 3
VS2 (mvc-13742) 0.0282 0.263 2
SbS2 (mvc-7049) 0.1388 0.231 2
MoS2 (mvc-7052) 0.1313 0.644 2
CoS2 (mvc-7057) 0.2021 0.306 2
CrS2 (mvc-7055) 0.0994 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
-2.7985 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc chloride - alpha

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)