material

ZrS2

ID:

mp-1186

DOI:

10.17188/1188437


Tags: Zirconium disulfide Zirconium sulfide

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
-1.961 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
3.31 g/cm3

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

Decomposes To
Stable
Band Gap
1.048 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 224.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 224.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.001 211.3
AlN (mp-661) <1 0 1> <1 0 0> 0.002 195.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.007 170.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 35.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 35.4
C (mp-48) <1 1 1> <1 0 0> 0.009 268.4
C (mp-48) <1 0 0> <1 1 0> 0.012 211.3
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.012 243.9
AlN (mp-661) <1 1 0> <1 0 0> 0.012 219.6
C (mp-48) <0 0 1> <0 0 1> 0.016 47.2
Mg (mp-153) <1 1 1> <1 0 1> 0.016 243.9
SiC (mp-11714) <1 0 0> <1 0 1> 0.018 216.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.019 271.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.020 126.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.020 153.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.022 177.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.023 253.6
BN (mp-984) <1 1 0> <1 0 0> 0.024 268.4
C (mp-48) <1 1 0> <1 0 0> 0.025 268.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.025 169.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.026 170.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.027 84.5
GaP (mp-2490) <1 0 0> <1 0 1> 0.027 243.9
Mg (mp-153) <1 0 0> <1 1 1> 0.027 131.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.027 141.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.030 219.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.031 106.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.033 317.2
Mg (mp-153) <0 0 1> <0 0 1> 0.034 35.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.034 188.8
CdS (mp-672) <1 1 1> <1 0 0> 0.035 317.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.035 122.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.038 122.0
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.039 216.8
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.041 243.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.044 153.4
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.045 169.1
GaN (mp-804) <1 0 0> <1 1 1> 0.052 131.6
GaAs (mp-2534) <1 0 0> <1 1 0> 0.055 169.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.055 292.8
C (mp-66) <1 1 1> <0 0 1> 0.056 153.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.059 268.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.059 317.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.065 268.4
Te2W (mp-22693) <1 0 0> <1 1 0> 0.066 295.8
SiC (mp-7631) <1 0 1> <1 0 1> 0.077 325.2
Ge (mp-32) <1 0 0> <1 1 0> 0.078 169.1
C (mp-66) <1 0 0> <1 1 0> 0.080 169.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 22 1 -0 -0 0
22 112 1 0 0 0
1 1 4 0 -0 0
-0 0 0 1 0 0
-0 0 -0 0 1 -0
0 0 0 0 -0 45
Compliance Tensor Sij (10-12Pa-1)
9.3 -1.8 -0.9 2 0 0
-1.8 9.3 -0.9 -2 0 0
-0.9 -0.9 224.3 0 0 0
2 -2 0 1180.6 0 0
0 0 0 0 1180.6 4
0 0 0 0 4 22.1
Shear Modulus GV
23 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
63.89
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.22 -0.00 0.00
-0.00 10.22 0.00
-0.00 0.00 3.70
Dielectric Tensor εij (total)
51.84 0.00 -0.00
0.00 51.83 0.00
-0.00 0.00 4.03
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.05
Polycrystalline dielectric constant εpoly
(total)
35.90
Refractive Index n
2.84
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: S Zr_sv
Final Energy/Atom
-7.1200 eV
Corrected Energy
-22.6868 eV
-22.6868 eV = -21.3599 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76037
  • 651465
  • 56012
  • 601166
  • 604434
  • 182675
  • 651478
  • 651482
  • 602309

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)