material

Zr2SN2

ID:

mp-553875

DOI:

10.17188/1267620


Tags: High pressure experimental phase Dizirconium dinitride sulfide - alpha

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
Non-magnetic
Formation Energy / Atom
-1.920 eV

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

Energy Above Hull / Atom
0.013 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
5.41 g/cm3

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

Decomposes To
Zr2SN2
Band Gap
0.550 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 46.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.006 70.8
Al (mp-134) <1 1 0> <1 1 1> 0.016 254.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.029 218.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.036 80.5
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.049 254.6
Cu (mp-30) <1 0 0> <0 0 1> 0.052 92.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.052 46.0
BN (mp-984) <0 0 1> <1 1 0> 0.072 81.7
Au (mp-81) <1 0 0> <0 0 1> 0.075 367.9
AlN (mp-661) <1 0 0> <0 0 1> 0.076 126.5
Al (mp-134) <1 0 0> <1 0 1> 0.079 131.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.086 165.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.091 46.0
Te2W (mp-22693) <1 1 1> <0 0 1> 0.102 115.0
LaF3 (mp-905) <1 0 1> <1 0 1> 0.110 209.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.114 46.0
Mg (mp-153) <1 0 1> <0 0 1> 0.119 149.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.124 183.7
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.125 131.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.131 172.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.135 172.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.135 161.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.138 229.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.153 310.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.153 172.5
WS2 (mp-224) <1 1 0> <0 0 1> 0.159 310.4
Cu (mp-30) <1 1 0> <0 0 1> 0.159 92.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.165 149.5
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.171 229.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.172 172.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.175 275.9
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.188 236.1
LaF3 (mp-905) <1 1 0> <0 0 1> 0.193 92.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 1> 0.198 183.7
Si (mp-149) <1 0 0> <1 0 1> 0.198 236.1
InP (mp-20351) <1 1 1> <1 0 1> 0.212 183.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.214 306.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.214 188.7
GaTe (mp-542812) <0 0 1> <0 0 1> 0.216 229.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.234 163.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.235 259.4
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.239 236.1
KCl (mp-23193) <1 0 0> <1 1 0> 0.240 40.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.260 212.3
AlN (mp-661) <0 0 1> <0 0 1> 0.265 34.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.270 138.0
NaCl (mp-22862) <1 0 0> <1 1 0> 0.275 163.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.276 172.5
LiF (mp-1138) <1 0 0> <1 0 1> 0.287 131.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
265 133 96 -19 0 -0
133 265 96 19 -0 -0
96 96 240 0 0 -0
-19 19 0 88 -0 -0
0 -0 0 -0 88 -19
-0 -0 -0 -0 -19 66
Compliance Tensor Sij (10-12Pa-1)
5.6 -2.5 -1.2 1.7 0 0
-2.5 5.6 -1.2 -1.7 0 0
-1.2 -1.2 5.1 0 0 0
1.7 -1.7 0 12.1 0 0
0 0 0 0 12.1 3.4
0 0 0 0 3.4 16
Shear Modulus GV
78 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgFeBiO5 (mvc-7962) 0.7413 0.145 4
SrLi3MnN3 (mp-570931) 0.6582 0.000 4
LiCaGaN2 (mp-570948) 0.7106 0.000 4
Li3CaMnN3 (mp-569112) 0.6983 0.000 4
Na2Li3CoO4 (mp-540990) 0.6588 0.000 4
Ac2O3 (mp-11107) 0.6111 0.000 2
Pm2O3 (mp-547622) 0.6093 0.035 2
La2O3 (mp-1968) 0.6170 0.024 2
Pr2O3 (mp-2063) 0.6148 0.026 2
Nd2O3 (mp-2763) 0.6206 0.030 2
Yb2SO2 (mp-12672) 0.1839 0.533 3
U2SeN2 (mp-3048) 0.1904 0.000 3
Th2SeN2 (mp-7768) 0.1754 0.000 3
Hf2SN2 (mp-1017567) 0.0428 0.000 3
Eu2SeO2 (mp-754655) 0.2102 0.000 3
NaZr2SN2Cl (mp-679669) 0.5820 0.077 5
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 N
Final Energy/Atom
-9.2130 eV
Corrected Energy
-46.7285 eV
-46.7285 eV = -46.0651 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96970
Submitted by
User remarks:
  • High pressure experimental phase
  • Dizirconium dinitride sulfide - alpha

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)