material

Nb2C

ID:

mp-569989

DOI:

10.17188/1275403


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

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
-0.458 eV

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

Energy Above Hull / Atom
0.000 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
7.67 g/cm3

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

Decomposes To
Stable
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.007 102.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.007 248.5
GaP (mp-2490) <1 1 0> <0 1 0> 0.011 171.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.027 55.1
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.041 171.2
BN (mp-984) <0 0 1> <0 0 1> 0.049 108.7
AlN (mp-661) <1 1 1> <0 0 1> 0.054 170.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.071 155.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.075 139.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.079 62.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.080 170.9
CdTe (mp-406) <1 1 0> <0 1 0> 0.090 308.2
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.091 188.0
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.101 171.2
Ag (mp-124) <1 1 0> <0 0 1> 0.104 170.9
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.105 286.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.106 170.9
InSb (mp-20012) <1 1 0> <0 1 0> 0.118 308.2
BN (mp-984) <1 0 0> <0 0 1> 0.118 77.7
Ni (mp-23) <1 1 1> <0 0 1> 0.122 170.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.125 194.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.130 170.9
SiC (mp-8062) <1 1 0> <0 1 0> 0.131 137.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.132 46.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.136 102.7
AlN (mp-661) <1 0 0> <0 0 1> 0.142 15.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.144 248.5
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.152 171.8
TePb (mp-19717) <1 1 0> <0 1 0> 0.155 308.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.156 155.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.161 279.6
Au (mp-81) <1 1 0> <0 0 1> 0.172 170.9
CdS (mp-672) <1 0 0> <0 0 1> 0.175 170.9
Si (mp-149) <1 1 0> <0 1 0> 0.187 171.2
Cu (mp-30) <1 1 1> <0 0 1> 0.190 201.9
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.201 171.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.207 170.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.225 137.0
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.225 308.2
KCl (mp-23193) <1 1 0> <0 1 0> 0.229 171.2
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.242 274.0
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.252 217.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.252 155.3
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.254 239.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.258 46.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.275 259.5
SiC (mp-11714) <1 0 0> <0 0 1> 0.279 31.1
C (mp-48) <1 0 0> <0 0 1> 0.279 77.7
CdS (mp-672) <1 1 0> <0 0 1> 0.294 201.9
SiC (mp-11714) <1 0 1> <0 1 1> 0.298 263.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
407 143 122 0 0 0
143 422 130 0 0 0
122 130 430 0 0 0
0 0 0 114 0 0
0 0 0 0 76 0
0 0 0 0 0 124
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.8 -0.6 0 0 0
-0.8 2.8 -0.6 0 0 0
-0.6 -0.6 2.7 0 0 0
0 0 0 8.7 0 0
0 0 0 0 13.1 0
0 0 0 0 0 8.1
Shear Modulus GV
121 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Nb_pv C
Final Energy/Atom
-10.2771 eV
Corrected Energy
-123.3249 eV
-123.3249 eV = -123.3249 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653912
  • 31973

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)