material

ZrSO

ID:

mp-8231

DOI:

10.17188/1307980


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
-2.890 eV

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

Energy Above Hull / Atom
0.025 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
5.48 g/cm3

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

Decomposes To
ZrSO
Band Gap
0.794 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 36111 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.003 223.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.005 65.8
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.010 70.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.023 116.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.023 65.8
Cu (mp-30) <1 0 0> <0 0 1> 0.031 13.2
AlN (mp-661) <1 0 1> <0 0 1> 0.041 197.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.045 52.6
Cu (mp-30) <1 1 0> <0 0 1> 0.047 92.1
Au (mp-81) <1 1 1> <0 0 1> 0.049 210.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.049 105.3
Ag (mp-124) <1 1 1> <0 0 1> 0.052 210.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.052 210.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.056 162.8
Al (mp-134) <1 0 0> <0 0 1> 0.057 65.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.076 32.9
GaN (mp-804) <1 0 1> <1 1 0> 0.077 230.2
Ge (mp-32) <1 0 0> <0 0 1> 0.080 65.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.082 118.4
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.084 230.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.087 276.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.088 328.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.090 197.4
Si (mp-149) <1 0 0> <0 0 1> 0.090 118.4
C (mp-48) <1 1 1> <0 0 1> 0.093 302.6
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.096 318.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.100 46.5
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.101 65.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.120 69.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.121 276.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.127 65.8
Te2W (mp-22693) <1 0 0> <1 1 0> 0.141 98.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.151 328.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.159 276.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.159 197.4
CdS (mp-672) <1 1 1> <0 0 1> 0.162 52.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.165 65.8
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.169 80.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.172 209.3
C (mp-48) <1 0 0> <0 0 1> 0.178 171.0
TiO2 (mp-390) <1 0 0> <1 1 0> 0.184 296.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.185 157.9
PbS (mp-21276) <1 1 1> <1 0 0> 0.185 186.1
Mg (mp-153) <0 0 1> <1 0 0> 0.186 69.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.189 164.5
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.189 65.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.198 236.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.198 65.8
BN (mp-984) <1 1 1> <0 0 1> 0.208 302.6
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.214 302.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
268 125 111 0 0 0
125 268 111 0 0 0
111 111 282 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.9 -1.3 0 0 0
-1.9 5.1 -1.3 0 0 0
-1.3 -1.3 4.5 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 10.5
Shear Modulus GV
85 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NpSO (mp-8137) 0.0841 0.000 3
ZrSeO (mp-756134) 0.2028 0.051 3
USO (mp-3263) 0.1394 0.000 3
NdTeF (mp-12621) 0.1718 0.041 3
HfSO (mp-1096995) 0.0395 0.060 3
Na2LiGaAs2 (mp-9722) 0.6019 0.000 4
Na2LiAlP2 (mp-9719) 0.5803 0.000 4
K2LiGaAs2 (mp-9703) 0.5896 0.000 4
K2LiInAs2 (mp-505431) 0.4869 0.000 4
K3Na2SnBi3 (mp-568329) 0.6125 0.000 4
US2 (mp-639) 0.7355 0.003 2
ThSe2 (mp-7951) 0.7285 0.000 2
US2 (mp-669500) 0.7137 0.003 2
CaH2 (mp-23713) 0.7461 0.000 2
SrAl2 (mp-1071777) 0.4350 0.010 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 O
Final Energy/Atom
-8.3025 eV
Corrected Energy
-52.5462 eV
-52.5462 eV = -49.8147 eV (uncorrected energy) - 2.7315 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36111
Submitted by
User remarks:
  • Zirconium oxide 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)