material

NbSnS2

ID:

mp-9586

DOI:

10.17188/1313356


Tags: Tin niobium sulfide (1/1/2)

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
-1.195 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
5.34 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 68.3
C (mp-48) <0 0 1> <0 0 1> 0.005 68.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.006 273.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 68.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.008 68.3
Si (mp-149) <1 1 1> <0 0 1> 0.016 156.2
Cu (mp-30) <1 1 1> <0 0 1> 0.019 68.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.019 156.2
GaN (mp-804) <0 0 1> <0 0 1> 0.021 117.1
InP (mp-20351) <1 1 1> <0 0 1> 0.022 185.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.023 302.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.024 126.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.034 302.6
C (mp-66) <1 0 0> <0 0 1> 0.038 205.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.042 244.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.044 117.1
CdS (mp-672) <0 0 1> <0 0 1> 0.046 185.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.047 156.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.056 263.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.058 185.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.058 185.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.067 341.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.067 87.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.072 263.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.075 126.9
AlN (mp-661) <1 0 0> <1 0 0> 0.077 236.1
CdS (mp-672) <1 0 1> <1 0 0> 0.089 295.2
C (mp-48) <1 1 0> <0 0 1> 0.092 234.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.094 156.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.105 117.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.105 302.6
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.109 156.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.111 78.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.120 97.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.120 29.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.123 185.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.129 273.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.129 273.3
GaAs (mp-2534) <1 1 0> <0 0 1> 0.129 234.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.130 156.2
Ge (mp-32) <1 1 0> <0 0 1> 0.132 234.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.133 126.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.136 273.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.139 234.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.140 312.4
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.144 214.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.147 312.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.155 185.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.156 312.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.158 117.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 47 21 0 0 0
47 141 21 0 0 0
21 21 177 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.1 -2.6 -0.7 0 0 0
-2.6 8.1 -0.7 0 0 0
-0.7 -0.7 5.8 0 0 0
0 0 0 89.4 0 0
0 0 0 0 89.4 0
0 0 0 0 0 21.3
Shear Modulus GV
38 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
4.02
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: S Nb_pv Sn_d
Final Energy/Atom
-6.4583 eV
Corrected Energy
-54.3206 eV
-54.3206 eV = -51.6668 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100389

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)