material

NbC

ID:

mp-910

DOI:

10.17188/1282001


Tags: Niobium carbide (1/1)

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
-0.452 eV

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

Energy Above Hull / Atom
0.042 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
7.62 g/cm3

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

Decomposes To
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 86.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 81.2
InP (mp-20351) <1 1 1> <1 1 1> 0.001 246.1
Mg (mp-153) <0 0 1> <1 1 1> 0.002 35.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.008 162.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.012 35.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.013 35.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.022 258.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.022 86.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.023 229.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.024 162.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.027 304.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.027 140.6
Al (mp-134) <1 0 0> <1 0 0> 0.030 81.2
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.034 229.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.052 304.5
Te2W (mp-22693) <1 0 1> <1 1 0> 0.063 200.9
C (mp-66) <1 0 0> <1 0 0> 0.073 101.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.074 57.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.078 40.6
Ni (mp-23) <1 1 0> <1 1 0> 0.080 315.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.084 304.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.110 140.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.122 105.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.140 86.1
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.149 105.5
WS2 (mp-224) <1 1 0> <1 1 1> 0.156 316.4
C (mp-48) <0 0 1> <1 1 1> 0.190 140.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.191 315.7
WS2 (mp-224) <1 0 1> <1 0 0> 0.200 182.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.200 263.9
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.211 229.6
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.220 246.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.237 258.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.238 243.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.246 140.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.252 182.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.255 81.2
Mg (mp-153) <1 1 0> <1 1 1> 0.256 175.8
Mg (mp-153) <1 0 0> <1 0 0> 0.259 101.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.263 105.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.268 86.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.271 246.1
GaN (mp-804) <1 0 0> <1 0 0> 0.320 101.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.325 162.4
GaP (mp-2490) <1 0 0> <1 1 1> 0.331 246.1
BN (mp-984) <0 0 1> <1 0 0> 0.335 203.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.349 162.4
CdS (mp-672) <0 0 1> <1 1 1> 0.371 105.5
GaN (mp-804) <1 1 0> <1 1 1> 0.372 175.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
638 131 131 0 0 0
131 638 131 0 0 0
131 131 638 0 0 0
0 0 0 166 0 0
0 0 0 0 166 0
0 0 0 0 0 166
Compliance Tensor Sij (10-12Pa-1)
1.7 -0.3 -0.3 0 0 0
-0.3 1.7 -0.3 0 0 0
-0.3 -0.3 1.7 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Shear Modulus GV
201 GPa
Bulk Modulus KV
300 GPa
Shear Modulus GR
193 GPa
Bulk Modulus KR
300 GPa
Shear Modulus GVRH
197 GPa
Bulk Modulus KVRH
300 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C Nb_pv
Final Energy/Atom
-10.1225 eV
Corrected Energy
-20.2450 eV
-20.2450 eV = -20.2450 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 159872
  • 155164
  • 77214
  • 181792
  • 618481
  • 601142
  • 181052
  • 44355
  • 26955
  • 618448
  • 618449
  • 618450
  • 44496
  • 618453
  • 618456
  • 618457
  • 618458
  • 618460
  • 618462
  • 618463
  • 618465
  • 618466
  • 618469
  • 618471
  • 618472
  • 618473
  • 618475
  • 618476
  • 618478
  • 618480
  • 94449
  • 618482
  • 618483
  • 618484

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)