material

ZnSO4

ID:

mp-545756

DOI:

10.17188/1267125

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

Tags: Zinc sulfate(VI) - HT

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
NM
Formation Energy / Atom
-1.955 eV

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

Energy Above Hull / Atom
0.038 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
2.21 g/cm3

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

Decomposes To
ZnSO4
Band Gap
4.263 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 2457 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 308.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 61.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 87.3
CsI (mp-614603) <1 1 1> <1 1 1> 0.000 107.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 308.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 308.8
CdS (mp-672) <0 0 1> <1 1 1> 0.004 107.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 247.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.006 247.0
Ni (mp-23) <1 0 0> <1 0 0> 0.006 61.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.007 61.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 308.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.010 107.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.010 247.0
GaN (mp-804) <0 0 1> <1 1 1> 0.012 107.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.019 308.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.020 87.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.021 174.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.022 107.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.030 61.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.031 87.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.031 308.8
C (mp-48) <1 0 0> <1 1 0> 0.031 174.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.033 185.3
Ag (mp-124) <1 0 0> <1 0 0> 0.037 308.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.038 308.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.038 185.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.040 247.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.040 262.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.040 185.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.043 61.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.043 87.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.047 308.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.048 262.0
BN (mp-984) <1 0 0> <1 1 0> 0.051 174.7
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.052 87.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.052 308.8
Si (mp-149) <1 1 1> <1 0 0> 0.055 308.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.064 185.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.081 262.0
Au (mp-81) <1 0 0> <1 0 0> 0.093 308.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.099 61.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.103 87.3
Mg (mp-153) <1 0 0> <1 0 0> 0.103 247.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.119 87.3
CdS (mp-672) <1 1 1> <1 1 0> 0.120 262.0
Cu (mp-30) <1 0 0> <1 1 0> 0.135 262.0
C (mp-48) <0 0 1> <1 0 0> 0.143 185.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.147 107.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.152 61.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 69 69 0 0 0
69 76 69 0 0 0
69 69 76 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
103 -49.2 -49.2 0 0 0
-49.2 103 -49.2 0 0 0
-49.2 -49.2 103 0 0 0
0 0 0 67.2 0 0
0 0 0 0 67.2 0
0 0 0 0 0 67.2
Shear Modulus GV
10 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
3.30
Poisson's Ratio
0.44

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.47861 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.47861 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.47861
Piezoelectric Modulus ‖eijmax
0.47861 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.06 0.00 0.00
0.00 2.06 0.00
0.00 0.00 2.06
Dielectric Tensor εij (total)
4.01 0.00 0.00
0.00 4.01 0.00
0.00 0.00 4.01
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.06
Polycrystalline dielectric constant εpoly
(total)
4.01
Refractive Index n
1.43
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cd(CN)2 (mp-34656) 0.3927 0.276 3
Zn(CN)2 (mp-35751) 0.4251 0.258 3
Cd(CN)2 (mp-4077) 0.3588 0.282 3
Zn(CN)2 (mp-5245) 0.4229 0.258 3
Mg(CN)2 (mp-36940) 0.4065 0.404 3
NaB(CN)4 (mp-571433) 0.5578 0.373 4
CuCSN (mp-672285) 0.5383 0.159 4
CuCSN (mp-559044) 0.5372 0.159 4
LiCo(CO)4 (mp-18939) 0.5222 0.396 4
AgB(CN)4 (mp-10413) 0.5744 0.432 4
Au2S (mp-947) 0.6996 0.000 2
PtO2 (mp-20119) 0.6996 0.788 2
Cs2Se (mp-1011697) 0.6996 0.308 2
Cu2O (mp-361) 0.6996 0.000 2
Pb2O (mp-551685) 0.6996 0.345 2
ZnCdC4(SeN)4 (mp-542942) 0.7275 0.237 5
MnHgC4(SeN)4 (mp-543031) 0.7481 0.211 5
CoHgC4(SeN)4 (mp-12422) 0.7346 0.297 5
C (mp-1095534) 0.5767 1.121 1
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 S O
Final Energy/Atom
-5.5618 eV
Corrected Energy
-36.8432 eV
-36.8432 eV = -33.3706 eV (uncorrected energy) - 3.4726 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2456
  • 2457
Submitted by
User remarks:
  • Zinc sulfate(VI) - HT

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)