material

Nb6C5

ID:

mp-2760

DOI:

10.17188/1201809


Tags: Niobium carbide (6/5) Niobium carbide (6/5) - delta'

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
-0.539 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
7.50 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
GaSe (mp-1943) <0 0 1> <1 0 0> 0.001 315.4
Mg (mp-153) <0 0 1> <1 0 0> 0.005 52.6
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.008 257.9
WS2 (mp-224) <1 1 1> <1 0 0> 0.011 157.7
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.012 86.0
MgO (mp-1265) <1 0 0> <1 0 -1> 0.013 181.8
GaP (mp-2490) <1 1 0> <0 1 0> 0.017 86.0
Mg (mp-153) <1 0 0> <1 1 -1> 0.035 67.0
Mg (mp-153) <1 0 1> <1 0 -1> 0.041 303.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.043 52.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.044 52.6
MgO (mp-1265) <1 1 0> <0 1 0> 0.051 229.2
TiO2 (mp-390) <1 1 1> <1 1 1> 0.052 272.0
Ni (mp-23) <1 1 0> <0 1 0> 0.053 315.2
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.061 258.1
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.068 143.3
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.069 272.0
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.070 257.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.078 157.7
WS2 (mp-224) <1 0 0> <1 0 -1> 0.085 181.8
Si (mp-149) <1 0 0> <1 0 0> 0.099 210.3
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.102 86.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.104 210.3
KCl (mp-23193) <1 1 0> <0 1 0> 0.108 57.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.118 157.7
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.130 258.1
Mg (mp-153) <1 1 0> <1 0 0> 0.136 262.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.138 52.6
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.159 90.7
LiF (mp-1138) <1 0 0> <1 1 0> 0.161 299.4
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.163 257.9
BN (mp-984) <0 0 1> <0 1 0> 0.166 200.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.168 210.3
KCl (mp-23193) <1 0 0> <1 0 -1> 0.172 121.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.179 157.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.185 105.1
MgO (mp-1265) <1 1 1> <0 1 0> 0.195 315.2
Mg (mp-153) <1 1 1> <1 0 0> 0.213 210.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.220 157.7
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.220 179.6
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.223 258.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.226 157.7
LaF3 (mp-905) <0 0 1> <0 1 0> 0.237 229.2
GaN (mp-804) <1 0 0> <1 1 -1> 0.243 67.0
Ga2O3 (mp-886) <1 1 -1> <1 0 -1> 0.247 242.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.255 210.3
GaN (mp-804) <1 1 0> <1 0 0> 0.275 262.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.284 200.6
Ni (mp-23) <1 0 0> <1 1 0> 0.291 299.4
Si (mp-149) <1 1 0> <0 1 0> 0.298 86.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
424 146 136 0 11 0
146 442 132 0 26 0
136 132 458 0 -25 0
0 0 0 154 0 27
11 26 -25 0 182 0
0 0 0 27 0 176
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.7 -0.6 0 -0.2 0
-0.7 2.7 -0.6 0 -0.4 0
-0.6 -0.6 2.6 0 0.5 0
0 0 0 6.7 0 -1
-0.2 -0.4 0.5 0 5.6 0
0 0 0 -1 0 5.8
Shear Modulus GV
163 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
159 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
161 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: C Nb_pv
Final Energy/Atom
-10.2500 eV
Corrected Energy
-112.7501 eV
-112.7501 eV = -112.7501 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167353
  • 39297
  • 20695
  • 63503

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)