material

Nb2CS2

ID:

mp-4384

DOI:

10.17188/1208116

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

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-1.117 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 18.9 0 0
-1 4.7 -1.1 -18.9 0 0
-1.1 -1.1 159.1 0 0 0
18.9 -18.9 0 1839.3 0 0
0 0 0 0 1839.3 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
187.95
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSmAlF6 (mp-8315) 0.6428 0.248 4
NaLa6OsI12 (mp-569905) 0.5586 0.000 4
SrLa6OsI12 (mp-567419) 0.6305 0.000 4
HfTe2 (mp-32887) 0.3881 0.000 2
TaS2 (mp-1690) 0.3946 0.021 2
NbS2 (mp-995122) 0.3872 0.037 2
TiTe2 (mp-1907) 0.3783 0.000 2
ZrTe2 (mp-1018107) 0.3863 0.000 2
Sc2CCl2 (mp-28479) 0.1109 0.000 3
Sc2NCl2 (mp-28480) 0.0778 0.000 3
Nb2CS2 (mp-5745) 0.0887 0.020 3
Ta2CS2 (mp-559976) 0.2401 0.010 3
Ta2CS2 (mp-7814) 0.0648 0.000 3
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:
  • High pressure experimental phase
  • 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)