material

Nb2CS2

ID:

mp-5745

DOI:

10.17188/1276586

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

Tags: High pressure experimental phase Carbon niobium sulfide (1/2/2) 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
Non-magnetic
Formation Energy / Atom
-1.114 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 + 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSmAlF6 (mp-8315) 0.6515 0.248 4
NaLa6OsI12 (mp-569905) 0.5612 0.000 4
SrLa6OsI12 (mp-567419) 0.6432 0.000 4
HfTe2 (mp-32887) 0.3600 0.000 2
NbS2 (mp-995122) 0.3487 0.037 2
TiTe2 (mp-1907) 0.3415 0.000 2
ZrTe2 (mp-1018107) 0.3573 0.000 2
ZrSe2 (mp-2076) 0.3715 0.000 2
Sc2CCl2 (mp-28479) 0.1667 0.000 3
Sc2NCl2 (mp-28480) 0.0677 0.000 3
Nb2CS2 (mp-4384) 0.0887 0.017 3
Ta2CS2 (mp-559976) 0.1545 0.010 3
Ta2CS2 (mp-7814) 0.1389 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
-8.3899 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
  • 656705
  • 95109
  • 95113
  • 95111
Submitted by
User remarks:
  • High pressure experimental phase
  • Carbon niobium sulfide (1/2/2)

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)