material

Nb2InC

ID:

mp-19835

DOI:

10.17188/1195029


Tags: Niobium indium carbide (2/1/1)

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
-0.408 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
8.07 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 115.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 115.2
BN (mp-984) <1 0 1> <0 0 1> 0.008 221.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.009 115.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.015 115.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.015 274.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.021 8.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.021 8.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.031 139.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.037 106.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.040 62.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.043 159.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.061 212.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.061 212.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.061 221.5
InP (mp-20351) <1 1 1> <0 0 1> 0.074 62.0
Mg (mp-153) <0 0 1> <0 0 1> 0.076 8.9
CdS (mp-672) <1 0 1> <0 0 1> 0.078 327.8
GaN (mp-804) <1 0 0> <1 0 0> 0.079 185.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.092 79.7
Mg (mp-153) <1 0 0> <1 0 0> 0.106 185.8
Mg (mp-153) <1 1 1> <0 0 1> 0.117 150.6
GaN (mp-804) <0 0 1> <0 0 1> 0.117 8.9
CdS (mp-672) <0 0 1> <0 0 1> 0.123 62.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.124 221.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.133 139.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.134 336.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.147 186.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.148 278.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.150 278.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.160 53.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.162 159.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.162 141.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.171 327.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.172 115.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.176 106.3
GaN (mp-804) <1 1 1> <0 0 1> 0.178 150.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.191 106.3
CdS (mp-672) <1 1 1> <0 0 1> 0.191 310.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.200 159.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.209 53.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.210 283.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.210 310.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.226 283.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.237 310.1
BN (mp-984) <1 1 1> <0 0 1> 0.249 301.2
Si (mp-149) <1 1 0> <0 0 1> 0.250 212.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.250 168.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.254 212.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 77 106 0 0 0
77 290 106 0 0 0
106 106 263 0 0 0
0 0 0 98 0 0
0 0 0 0 98 0
-0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.6 -1.4 0 0 0
-0.6 4.1 -1.4 0 0 0
-1.4 -1.4 5 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 9.4
Shear Modulus GV
97 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Nb_pv In_d
Final Energy/Atom
-8.4524 eV
Corrected Energy
-67.6189 eV
-67.6189 eV = -67.6189 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180616
  • 42927
  • 163507
  • 163518
  • 163519

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)