material

NbS3
ID:

mp-562100
DOI:

10.17188/1272309

Tags: Niobium sulfide (1/3)

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
-1.253 eV

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

Energy Above Hull / Atom
0.017 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
3.84 g/cm3

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

Decomposes To
NbS3
Band Gap
0.376 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Topological data for ICSD ID 2380 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]
Au (mp-81) <1 1 0> <1 0 0> 0.000 196.4
Mg (mp-153) <1 1 1> <1 1 0> 0.001 243.6
CsI (mp-614603) <1 1 0> <1 0 0> 0.001 261.9
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.002 210.6
BN (mp-984) <0 0 1> <0 1 0> 0.004 240.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.005 336.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.005 130.9
Ag (mp-124) <1 1 0> <1 0 0> 0.008 196.4
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.009 336.3
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.009 288.3
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.011 240.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.012 261.9
C (mp-48) <0 0 1> <0 1 1> 0.014 236.1
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.015 288.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.017 162.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.017 261.9
C (mp-48) <1 1 0> <0 1 0> 0.020 336.3
LiF (mp-1138) <1 1 0> <1 0 -1> 0.020 232.4
C (mp-66) <1 1 0> <1 0 0> 0.021 196.4
CdS (mp-672) <1 1 0> <1 0 0> 0.021 196.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.021 196.4
TePb (mp-19717) <1 0 0> <0 1 0> 0.023 336.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.023 240.2
Ag (mp-124) <1 0 0> <0 1 1> 0.024 295.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.025 240.2
AlN (mp-661) <1 0 1> <1 0 0> 0.026 327.4
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.027 336.3
GaTe (mp-542812) <1 0 1> <0 1 1> 0.030 295.1
AlN (mp-661) <1 1 1> <0 1 0> 0.032 336.3
CdS (mp-672) <1 0 0> <1 0 1> 0.036 140.4
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.037 288.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.037 261.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.037 327.4
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.038 255.2
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.042 70.2
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.046 336.3
AlN (mp-661) <1 1 0> <0 0 1> 0.047 137.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 1> 0.051 210.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.055 240.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.056 261.9
BN (mp-984) <1 0 0> <1 1 -1> 0.056 273.4
NdGaO3 (mp-3196) <1 0 1> <1 1 -1> 0.060 273.4
GaN (mp-804) <1 1 1> <1 1 0> 0.060 243.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.070 261.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.070 130.9
BN (mp-984) <1 1 1> <1 1 1> 0.074 170.1
BN (mp-984) <1 0 1> <1 1 -1> 0.074 182.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.083 243.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.085 240.2
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.086 288.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
4 2 1 -0 -0 0
2 143 13 -0 -0 1
1 13 106 -0 0 0
-0 -0 -0 28 -0 0
-0 -0 0 -0 0 0
0 1 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
237 -3.3 -1.7 0.5 67.5 -35.8
-3.3 7.2 -0.9 0 4.2 -7.7
-1.7 -0.9 9.6 0 -2.3 0.7
0.5 0 0 36.4 12.3 -1.4
67.5 4.2 -2.3 12.3 2865.9 -90.9
-35.8 -7.7 0.7 -1.4 -90.9 932.2
Shear Modulus GV
22 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
92.01
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
10.10 -0.02 0.51
-0.02 12.39 0.12
0.50 0.12 5.73
Dielectric Tensor εij (total)
11.70 -0.03 0.68
-0.03 13.21 0.14
0.68 0.14 5.86
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.41
Polycrystalline dielectric constant εpoly
(total)
10.26
Refractive Index n
3.07
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdSeO (mp-755364) 0.6923 0.036 3
HoAsO4 (mp-777787) 0.7009 0.069 3
TmAsO4 (mp-756550) 0.6862 0.080 3
HoSO (mp-769118) 0.7382 0.016 3
GdAsO4 (mp-754079) 0.7370 0.046 3
LaTlGeSe4 (mp-684022) 0.7226 0.002 4
BaLaGaO4 (mp-541280) 0.6927 0.007 4
BaNdGaO4 (mp-541281) 0.6926 0.014 4
Nd2O5 (mp-985608) 0.5566 0.028 2
HfS3 (mp-9922) 0.6094 0.000 2
ZrS3 (mp-9921) 0.6115 0.000 2
ZrSe3 (mp-1683) 0.6506 0.000 2
TiS3 (mp-9920) 0.6077 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: Nb_pv S
Final Energy/Atom
-6.3835 eV
Corrected Energy
-108.1716 eV
Uncorrected energy = -102.1356 eV Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV Corrected energy = -108.1716 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 645323
  • 2380
  • 656322
Submitted by
User remarks:
  • Niobium sulfide (1/3)

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)