material

ZrS2
ID:

mp-1186
DOI:

10.17188/1188437

Tags: Zirconium sulfide Zirconium disulfide

Material Details

Final Magnetic Moment
0.002 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
-1.956 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
1.042 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

Electronic Structure

Topological data for ICSD ID 56012 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
112 22 1 -0 0 0
22 112 1 0 0 0
1 1 5 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 -0.9 199 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
5 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
62.45
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)
51.83 0.00 0.00
0.00 51.83 0.00
0.00 0.00 4.04
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
8.05
Polycrystalline dielectric constant εpoly
(total)
35.90
Refractive Index n
2.84
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.1884 0.001 3
CdIBr (mp-1025115) 0.2293 0.019 3
ZrTiSe4 (mp-570062) 0.1951 0.022 3
Li2UBr6 (mp-531472) 0.1746 0.000 3
Li2UI6 (mp-570813) 0.1298 0.000 3
Ta2CrNO5 (mp-782717) 0.6677 0.068 4
SrLa6OsI12 (mp-567419) 0.6649 0.000 4
Ta2CrNO5 (mp-849666) 0.6861 0.077 4
Ta2CrNO5 (mp-849504) 0.7011 0.065 4
NaLa6OsI12 (mp-569905) 0.5499 0.000 4
MgI2 (mp-23205) 0.0656 0.000 2
CaI2 (mp-30031) 0.0489 0.000 2
MgBr2 (mp-30034) 0.0614 0.000 2
HfS2 (mp-985829) 0.0281 0.000 2
MnI2 (mp-28013) 0.0656 0.000 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: Zr_sv S
Final Energy/Atom
-7.1205 eV
Corrected Energy
-22.6883 eV
-22.6883 eV = -21.3614 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 56012
  • 604434
  • 651478
  • 651465
  • 601166
  • 182675
  • 76037
  • 602309
  • 651482
Submitted by
User remarks:
  • Zirconium sulfide

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)