material

Nb2C

ID:

mp-2318

DOI:

10.17188/1199300


Tags: Niobium carbide (2/1) Niobium(II) carbide - HT

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
-0.441 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
7.65 g/cm3

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

Decomposes To
Nb2C
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

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%)

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.003 60.1
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.008 143.1
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.014 218.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.018 266.0
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.024 85.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.025 218.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.025 110.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.028 157.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.029 266.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.032 85.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.033 266.0
CdS (mp-672) <1 0 0> <1 0 0> 0.035 173.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.050 137.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.059 173.4
AlN (mp-661) <1 1 1> <1 1 1> 0.062 28.6
AlN (mp-661) <1 1 0> <1 1 0> 0.062 27.3
AlN (mp-661) <1 0 0> <1 0 0> 0.062 15.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.064 266.0
InP (mp-20351) <1 1 0> <1 1 1> 0.066 200.3
AlN (mp-661) <1 0 1> <1 0 1> 0.066 17.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.067 85.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.073 111.6
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.073 197.4
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.073 143.1
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.076 143.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.088 163.1
BN (mp-984) <0 0 1> <0 0 1> 0.089 103.0
GaAs (mp-2534) <1 0 0> <1 0 1> 0.092 197.4
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.093 200.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.098 111.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.108 214.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.112 274.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.116 266.0
ZnO (mp-2133) <1 1 1> <1 0 1> 0.124 125.6
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.144 173.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.155 161.5
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.155 125.6
Ge (mp-32) <1 0 0> <1 0 1> 0.160 197.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.164 125.6
Al (mp-134) <1 0 0> <1 0 1> 0.166 197.4
AlN (mp-661) <0 0 1> <0 0 1> 0.182 8.6
GaTe (mp-542812) <0 0 1> <0 0 1> 0.184 300.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.185 173.4
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.189 143.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.206 60.1
Al (mp-134) <1 1 1> <0 0 1> 0.207 111.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.212 137.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.214 77.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.219 191.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.225 274.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
402 141 117 -44 -0 0
141 402 117 44 0 0
117 117 418 -0 -0 0
-44 44 -0 58 0 0
-0 0 -0 0 58 -44
0 0 0 0 -44 130
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.5 -0.6 3.9 0 0
-1.5 3.6 -0.6 -3.9 0 0
-0.6 -0.6 2.7 0 0 0
3.9 -3.9 0 23.2 0 0
0 0 0 0 23.2 7.8
0 0 0 0 7.8 10.3
Shear Modulus GV
106 GPa
Bulk Modulus KV
219 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
219 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
219 GPa
Elastic Anisotropy
2.78
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: C Nb_pv
Final Energy/Atom
-10.2601 eV
Corrected Energy
-30.7803 eV
-30.7803 eV = -30.7803 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163747
  • 43670

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)