material

Nb2CS2

ID:

mp-4384

DOI:

10.17188/1208116

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Niobium sulfide carbide (2/2/1) - 3R

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
-1.085 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
4.89 g/cm3

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

Decomposes To
Nb3S4 + Nb6C5 + C
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
R3m [166]
Hall
-R 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 ↑ ↓

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 177.4
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.002 281.6
NaCl (mp-22862) <1 0 0> <1 1 0> 0.002 162.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 65.3
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.003 281.6
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.008 162.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.009 233.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.010 9.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.016 196.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.019 28.0
Al (mp-134) <1 0 0> <1 1 0> 0.026 162.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.027 158.7
Au (mp-81) <1 1 1> <0 0 1> 0.033 121.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.034 168.0
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.034 281.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.038 177.4
Mg (mp-153) <1 1 0> <0 0 1> 0.052 261.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.055 326.7
Al (mp-134) <1 1 1> <0 0 1> 0.061 28.0
Ni (mp-23) <1 0 0> <0 0 1> 0.071 196.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.080 196.0
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.090 233.4
C (mp-48) <0 0 1> <0 0 1> 0.103 37.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.104 261.4
Ag (mp-124) <1 1 1> <0 0 1> 0.104 121.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.126 65.3
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.127 162.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.139 298.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.144 261.4
BN (mp-984) <1 0 0> <0 0 1> 0.144 308.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.148 93.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.148 65.3
ZnO (mp-2133) <1 1 0> <0 0 1> 0.150 149.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.151 149.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.151 37.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.154 214.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.159 140.0
GaAs (mp-2534) <1 0 0> <1 1 0> 0.166 162.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.171 65.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.193 364.0
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.196 162.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.196 93.3
C (mp-66) <1 1 1> <0 0 1> 0.198 65.3
AlN (mp-661) <0 0 1> <0 0 1> 0.200 112.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.212 149.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.215 186.7
CdTe (mp-406) <1 1 0> <0 0 1> 0.216 186.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.216 326.7
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.228 252.0
Ni (mp-23) <1 1 0> <0 0 1> 0.238 140.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
230 44 2 -2 0 0
44 230 2 2 0 0
2 2 6 0 0 0
-2 2 0 1 0 0
0 0 0 0 1 -2
0 0 0 0 -2 93
Compliance Tensor Sij (10-12Pa-1)
4.7 -1 -1.1 19 0 0
-1 4.7 -1.1 -19 0 0
-1.1 -1.1 159.3 0 0 0
19 -19 0 1839.4 0 0
0 0 0 0 1839.4 37.9
0 0 0 0 37.9 11.5
Shear Modulus GV
47 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
187.98
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2CS2 (mp-7814) 0.0708 0.000 3
Sc2CCl2 (mp-28479) 0.1306 0.000 3
Sc2NCl2 (mp-28480) 0.0815 0.000 3
Ta2CS2 (mp-559976) 0.2258 0.010 3
Nb2CS2 (mp-5745) 0.0782 0.020 3
LiAlPdF6 (mp-9055) 0.7425 0.019 4
SrLa6OsI12 (mp-567419) 0.6594 0.000 4
NaLa6OsI12 (mp-569905) 0.5709 0.000 4
LiTi(SeO)2 (mp-1072633) 0.6522 1.260 4
LiCaNiF6 (mp-608204) 0.7436 0.000 4
CrSe2 (mvc-13180) 0.4087 0.025 2
CrSe2 (mvc-11653) 0.4059 0.026 2
PbI2 (mp-567246) 0.4174 0.001 2
CdI2 (mp-567259) 0.4203 0.002 2
CrSe2 (mp-1009581) 0.4116 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: C S Nb_pv
Final Energy/Atom
-8.3930 eV
Corrected Energy
-43.2918 eV
-43.2918 eV = -41.9649 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95110
  • 95112
Submitted by
User remarks:
  • Niobium sulfide carbide (2/2/1) - 3R

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)