material

Nb2CS

ID:

mp-9988

DOI:

10.17188/1317400


Tags: Niobium sulfide carbide (2/1/1) High pressure experimental phase Diniobium sulfide carbide

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
-0.920 eV

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

Energy Above Hull / Atom
0.028 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
6.81 g/cm3

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

Decomposes To
Nb3S4 + Nb2C + 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 184.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.002 184.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.004 125.9
InP (mp-20351) <1 1 1> <0 0 1> 0.005 184.0
GaN (mp-804) <0 0 1> <0 0 1> 0.005 116.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.007 125.9
Cu (mp-30) <1 1 1> <0 0 1> 0.007 67.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.008 154.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.008 268.3
Si (mp-149) <1 1 1> <1 0 0> 0.011 154.9
Si (mp-149) <1 0 0> <1 1 0> 0.011 268.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.018 116.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.020 116.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.020 300.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.022 271.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.029 29.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.029 154.9
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.029 268.3
LiF (mp-1138) <1 0 0> <1 1 0> 0.031 67.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.037 125.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.045 261.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.048 242.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.051 184.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.054 154.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.064 271.1
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.067 213.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.068 309.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.071 67.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.072 96.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.074 67.8
C (mp-66) <1 0 0> <0 0 1> 0.075 203.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.076 87.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.084 309.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.088 9.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.089 9.7
Ge (mp-32) <1 0 0> <1 1 0> 0.094 67.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.112 184.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.120 67.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.126 67.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.128 184.0
BN (mp-984) <0 0 1> <0 0 1> 0.128 38.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.128 67.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.129 77.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.133 96.8
C (mp-48) <1 1 0> <0 0 1> 0.136 232.4
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.137 199.6
LaF3 (mp-905) <1 0 0> <1 1 0> 0.154 268.3
C (mp-48) <1 0 1> <0 0 1> 0.156 280.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.163 116.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.164 116.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 106 153 0 0 -0
106 306 153 0 0 -0
153 153 309 0 0 -0
0 0 0 113 -0 0
0 0 0 -0 113 0
-0 -0 -0 0 0 100
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.6 -1.9 0 0 0
-0.6 4.4 -1.9 0 0 0
-1.9 -1.9 5.1 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 10
Shear Modulus GV
99 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.5749 0.000 4
Na3Ni2SbO6 (mp-971678) 0.5454 0.000 4
Li8Mn3CrO12 (mp-765119) 0.5317 0.093 4
Li8Mn(FeO4)3 (mp-766973) 0.5629 0.071 4
Li8Cr(FeO4)3 (mp-767681) 0.5627 0.099 4
BiTe3 (mp-35216) 0.4178 0.200 2
Te2Pd (mp-782) 0.4261 0.000 2
TiS (mp-557762) 0.3835 0.133 2
MoN (mp-2811) 0.4439 0.000 2
FeO (mp-849689) 0.3926 0.077 2
BaCeN2 (mp-4887) 0.0428 0.000 3
Nb2AsC (mp-9989) 0.1238 0.000 3
NaNiO2 (mp-971634) 0.1245 0.034 3
NaMnO2 (mp-971647) 0.1330 0.095 3
KNdO2 (mp-768864) 0.0565 0.007 3
Na (mp-999501) 0.5858 0.129 1
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
-9.1487 eV
Corrected Energy
-74.5168 eV
-74.5168 eV = -73.1899 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43010
  • 180619
Submitted by
User remarks:
  • High pressure experimental phase
  • Diniobium sulfide carbide

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)