material

ZrS
ID:

mp-7859
DOI:

10.17188/1307755

Tags: Zirconium(II) 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
NM
Formation Energy / Atom
-1.765 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
5.64 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 24754 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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.005 64.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.006 115.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.008 64.2
InAs (mp-20305) <1 1 0> <1 0 1> 0.018 216.0
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.020 216.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.023 321.1
C (mp-66) <1 0 0> <0 0 1> 0.025 12.8
TiO2 (mp-390) <1 1 1> <1 0 1> 0.026 216.0
C (mp-66) <1 1 0> <1 0 1> 0.028 72.0
InP (mp-20351) <1 0 0> <0 0 1> 0.028 321.1
NaCl (mp-22862) <1 1 0> <1 0 0> 0.033 182.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.034 231.2
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.036 89.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.040 86.0
BN (mp-984) <1 1 0> <1 1 0> 0.041 200.6
SiC (mp-11714) <1 1 0> <1 0 1> 0.044 216.0
TiO2 (mp-390) <1 1 0> <1 1 1> 0.051 157.0
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.053 144.0
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.058 229.3
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.067 282.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.067 218.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.068 231.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.070 162.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.073 64.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.075 77.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.079 162.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.082 114.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.085 229.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.087 304.0
Al (mp-134) <1 1 0> <1 1 0> 0.090 114.7
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.092 282.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.094 321.1
CdSe (mp-2691) <1 1 0> <1 0 1> 0.099 216.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.102 115.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.113 64.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.123 120.0
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.130 263.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.133 64.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.133 216.0
C (mp-66) <1 1 1> <1 1 1> 0.138 157.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.145 60.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.159 157.0
InP (mp-20351) <1 1 1> <0 0 1> 0.168 308.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.182 141.9
PbSe (mp-2201) <1 1 0> <1 0 1> 0.184 216.0
CdS (mp-672) <0 0 1> <0 0 1> 0.185 77.1
Ge (mp-32) <1 1 1> <1 0 1> 0.190 287.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.190 243.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.202 192.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.208 120.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
182 143 70 0 0 0
143 182 70 0 0 0
70 70 166 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 137
Compliance Tensor Sij (10-12Pa-1)
14.7 -11 -1.6 0 0 0
-11 14.7 -1.6 0 0 0
-1.6 -1.6 7.4 0 0 0
0 0 0 37.5 0 0
0 0 0 0 37.5 0
0 0 0 0 0 7.3
Shear Modulus GV
55 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
3.24
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbRh (mp-20619) 0.6365 0.000 2
FeS (mp-1078241) 0.6651 0.229 2
CoAs (mp-583) 0.6379 0.000 2
InSb (mp-569020) 0.2118 0.138 2
MgSb (mp-1094715) 0.4743 0.122 2
Si (mp-8629) 0.2914 0.292 1
Si (mp-92) 0.3087 0.292 1
Ge (mp-78) 0.3027 0.227 1
Sr (mp-10617) 0.3822 0.259 1
Sn (mp-84) 0.3130 0.018 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: Zr_sv S
Final Energy/Atom
-7.7756 eV
Corrected Energy
-32.1084 eV
Uncorrected energy = -31.1024 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -32.1084 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24754
Submitted by
User remarks:
  • Zirconium(II) 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)