material

Nb2CS2

ID:

mp-5745

DOI:

10.17188/1276586

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

Tags: Niobium sulfide carbide (2/2/1) - 1T

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
-1.113 eV

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

Energy Above Hull / Atom
0.020 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
4.97 g/cm3

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

Decomposes To
Nb3S4 + C + Nb6C5
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 9.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.000 92.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 28.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.001 122.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.002 214.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.002 92.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 65.6
SiC (mp-7631) <1 1 0> <1 0 0> 0.004 245.5
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.004 269.9
Ag (mp-124) <1 0 0> <1 0 1> 0.005 256.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.006 61.4
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.007 122.8
Al (mp-134) <1 1 0> <1 0 0> 0.007 92.1
TePb (mp-19717) <1 0 0> <1 0 1> 0.008 128.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.009 159.5
Mg (mp-153) <1 0 0> <1 0 0> 0.010 214.8
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.010 159.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.010 337.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.011 224.6
Au (mp-81) <1 0 0> <1 0 1> 0.017 256.7
AlN (mp-661) <1 1 1> <1 0 1> 0.017 256.7
Al (mp-134) <1 1 1> <0 0 1> 0.017 28.1
Al (mp-134) <1 0 0> <1 1 0> 0.020 159.5
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.028 276.2
WS2 (mp-224) <1 0 0> <1 1 0> 0.030 265.8
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.031 276.2
ZnO (mp-2133) <1 0 1> <1 0 1> 0.034 96.3
Mg (mp-153) <1 1 1> <1 1 1> 0.040 269.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.045 234.3
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.045 269.9
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.047 319.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.048 337.6
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.048 224.6
Ni (mp-23) <1 0 0> <1 0 1> 0.053 96.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.055 153.5
GaSe (mp-1943) <1 0 1> <1 1 0> 0.057 212.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.057 65.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.058 159.4
Te2W (mp-22693) <0 1 1> <1 0 1> 0.066 288.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.072 245.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.073 65.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.074 61.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.075 37.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.079 92.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.085 168.7
Mg (mp-153) <1 1 0> <0 0 1> 0.086 262.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.086 150.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.087 196.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.087 61.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 45 3 -2 0 0
45 237 3 2 0 0
3 3 5 0 0 0
-2 2 0 2 0 0
0 0 0 0 2 -2
0 0 0 0 -2 96
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.9 -1.9 5.5 0 0
-0.9 4.5 -1.9 -5.5 0 0
-1.9 -1.9 197.3 0 0 0
5.5 -5.5 0 568.2 0 0
0 0 0 0 568.2 11
0 0 0 0 11 10.6
Shear Modulus GV
48 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
75.84
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: C S Nb_pv
Final Energy/Atom
-8.3899 eV
Corrected Energy
-43.2767 eV
-43.2767 eV = -41.9497 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95113
  • 95109
  • 95111

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)