material

Zn

ID:

mp-79

DOI:

10.17188/1307804


Tags: Zinc Zinc - nanocrystalline

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
0.000 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
6.98 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 113.5
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.003 268.7
ZnO (mp-2133) <0 0 1> <1 0 1> 0.007 74.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.009 123.1
Al (mp-134) <1 1 1> <0 0 1> 0.010 113.5
InP (mp-20351) <1 1 1> <0 0 1> 0.011 185.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.012 27.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.013 125.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.015 213.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.015 109.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.017 123.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.021 27.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.025 119.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.028 137.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.035 185.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.036 164.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.036 113.5
BN (mp-984) <0 0 1> <0 0 1> 0.040 71.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.042 123.1
MgO (mp-1265) <1 1 1> <1 1 0> 0.042 94.8
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.043 260.6
Ni (mp-23) <1 0 0> <1 0 0> 0.043 109.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.044 142.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.044 150.5
Ag (mp-124) <1 0 0> <1 0 0> 0.045 68.4
BN (mp-984) <1 0 0> <1 0 1> 0.056 134.3
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.056 219.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.061 185.2
SiC (mp-8062) <1 1 0> <1 0 1> 0.062 164.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.065 123.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.065 71.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.068 23.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.070 94.8
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.072 268.8
CdSe (mp-2691) <1 0 0> <1 1 1> 0.073 268.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.073 71.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.074 177.8
CdS (mp-672) <1 1 0> <0 0 1> 0.076 197.2
InAs (mp-20305) <1 0 0> <1 1 1> 0.077 268.8
GaSb (mp-1156) <1 0 0> <1 1 1> 0.082 268.8
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.085 119.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.086 123.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.088 177.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.090 194.0
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.091 209.1
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.093 171.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.093 300.9
Au (mp-81) <1 0 0> <1 0 0> 0.095 68.4
PbSe (mp-2201) <1 0 0> <1 1 1> 0.097 268.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.100 213.2
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 0.35, 0.02 0.43
(1010) 0.53, 0.03 0.57
(1011) 0.70, 0.04 0.00
(1012) 0.71, 0.04 0.00
(2112) 0.80, 0.05 0.00
(2130) 0.81, 0.05 0.00
(2021) 0.81, 0.05 0.00
(2241) 0.83, 0.05 0.00
(2131) 0.84, 0.05 0.00
(2132) 0.89, 0.06 0.00
(1120) 0.92, 0.06 0.00
(1121) 0.93, 0.06 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.45, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
163 45 48 0 0 0
45 163 48 0 0 0
48 48 61 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
8 -0.4 -6 0 0 0
-0.4 8 -6 0 0 0
-6 -6 25.9 0 0 0
0 0 0 31.1 0 0
0 0 0 0 31.1 0
0 0 0 0 0 16.9
Shear Modulus GV
41 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
76
U Values
--
Pseudopotentials
VASP PAW: Zn
Final Energy/Atom
-1.2722 eV
Corrected Energy
-2.5443 eV
-2.5443 eV = -2.5443 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53769
  • 421013
  • 421014
  • 421015
  • 52259
  • 653501
  • 653502
  • 52543
  • 653504
  • 653505
  • 64990
  • 181734
  • 247147
  • 247148
  • 247149
  • 247150
  • 247151
  • 247152
  • 247153
  • 247154
  • 247155
  • 247156
  • 247157
  • 247158
  • 247159
  • 247160
  • 247161
  • 247162

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)