material

NbInS2
ID:

mp-20621
DOI:

10.17188/1195756

Tags: Indium niobium(I) disulfide

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
-1.181 eV

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

Energy Above Hull / Atom
0.016 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
5.51 g/cm3

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

Decomposes To
NbInS2
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 74702 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No 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]
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.008 145.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.008 195.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.012 158.8
C (mp-48) <1 1 1> <1 0 0> 0.017 167.8
C (mp-66) <1 1 0> <1 1 0> 0.020 145.3
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.021 207.7
Ag (mp-124) <1 1 1> <0 0 1> 0.028 29.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.029 188.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.033 279.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.034 145.3
C (mp-48) <1 1 0> <1 0 0> 0.035 167.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.038 158.8
Te2W (mp-22693) <0 1 1> <1 1 0> 0.041 290.6
Ag (mp-124) <1 1 0> <1 1 0> 0.044 48.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.050 347.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.051 307.7
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.055 247.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.064 347.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.066 307.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.067 223.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.077 307.6
Ni (mp-23) <1 1 0> <1 1 0> 0.078 193.7
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.086 207.7
Au (mp-81) <1 1 1> <0 0 1> 0.087 29.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.099 69.5
Au (mp-81) <1 1 0> <1 1 0> 0.100 48.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.101 69.5
C (mp-48) <1 0 1> <1 1 1> 0.101 98.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.103 167.8
AlN (mp-661) <1 1 1> <0 0 1> 0.106 168.7
C (mp-48) <0 0 1> <0 0 1> 0.110 69.5
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.122 223.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.122 69.5
AlN (mp-661) <1 0 0> <1 0 0> 0.124 111.9
InP (mp-20351) <1 0 0> <1 0 0> 0.127 139.8
Cu (mp-30) <1 1 0> <1 1 0> 0.132 145.3
BN (mp-984) <1 0 0> <1 0 0> 0.134 195.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.138 279.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.142 307.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.146 279.6
CdS (mp-672) <1 0 0> <0 0 1> 0.148 198.5
CdS (mp-672) <1 1 1> <1 0 0> 0.149 307.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.150 69.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.151 96.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.152 307.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.154 277.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.154 109.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.155 139.8
Au (mp-81) <1 0 0> <1 0 0> 0.158 139.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.159 195.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
145 41 36 0 0 0
41 145 36 0 0 0
36 36 59 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
8.4 -1.2 -4.4 0 0 0
-1.2 8.4 -4.4 0 0 0
-4.4 -4.4 22.6 0 0 0
0 0 0 73.7 0 0
0 0 0 0 73.7 0
0 0 0 0 0 19.2
Shear Modulus GV
32 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
2.54
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KNbSe2 (mp-7940) 0.5625 0.029 3
KNbS2 (mp-7938) 0.5579 0.009 3
LiNb2O (mp-1025455) 0.6537 0.686 3
NbInSe2 (mp-1018116) 0.1564 0.004 3
InMoS2 (mp-1087488) 0.5129 0.091 3
SrMg (mp-1094286) 0.4377 0.204 2
Re3N (mp-974435) 0.2928 0.000 2
Tc3N (mp-1017987) 0.2316 0.000 2
SrMg2 (mp-1094282) 0.4543 0.275 2
SrMg2 (mp-1094323) 0.5841 0.272 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 In_d S
Final Energy/Atom
-6.1306 eV
Corrected Energy
-25.5284 eV
Uncorrected energy = -24.5224 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -25.5284 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 74702
Submitted by
User remarks:
  • Indium niobium(I) disulfide

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)