material

Nb4AlC3

ID:

mp-3103

DOI:

10.17188/1205360


Tags: Niobium aluminium carbide (4/1/3) Niobium aluminium carbide (4/1/3) - alpha

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
-0.513 eV

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

Energy Above Hull / Atom
0.007 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
6.85 g/cm3

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

Decomposes To
Nb3AlC2 + NbAl3 + Nb6C5
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
We have not yet calculated a detailed bandstructure for this material
  • 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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 112.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 164.3
BN (mp-984) <0 0 1> <0 0 1> 0.000 103.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 268.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 112.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.004 268.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.008 268.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.029 60.5
Al (mp-134) <1 1 1> <0 0 1> 0.029 112.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.035 337.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.044 164.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.062 154.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.068 276.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.090 138.4
Mg (mp-153) <1 1 0> <0 0 1> 0.093 86.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.098 60.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.116 112.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.119 138.4
GaTe (mp-542812) <0 0 1> <0 0 1> 0.126 302.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.138 164.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.140 207.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.142 181.6
Si (mp-149) <1 0 0> <0 0 1> 0.149 207.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.153 268.1
CdS (mp-672) <0 0 1> <0 0 1> 0.171 60.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.178 86.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.178 155.7
Mg (mp-153) <1 0 0> <1 0 0> 0.180 231.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.183 268.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.183 138.4
AlN (mp-661) <1 0 0> <0 0 1> 0.208 173.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.214 133.4
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.216 133.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.228 138.4
Mg (mp-153) <0 0 1> <0 0 1> 0.248 8.6
InP (mp-20351) <1 1 1> <0 0 1> 0.252 60.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.253 77.8
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.261 250.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.265 311.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.268 311.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.270 173.0
Au (mp-81) <1 1 0> <0 0 1> 0.271 173.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.277 276.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.280 216.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.291 155.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.304 155.7
BN (mp-984) <1 1 0> <0 0 1> 0.305 268.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.319 133.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.322 250.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.331 138.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
425 122 127 0 0 0
122 425 127 0 0 0
127 127 346 0 0 0
0 0 0 153 0 0
0 0 0 0 153 0
0 0 0 0 0 152
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.5 -0.8 0 0 0
-0.5 2.8 -0.8 0 0 0
-0.8 -0.8 3.5 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.5 0
0 0 0 0 0 6.6
Shear Modulus GV
146 GPa
Bulk Modulus KV
216 GPa
Shear Modulus GR
145 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
145 GPa
Bulk Modulus KVRH
216 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Al Nb_pv
Final Energy/Atom
-9.4991 eV
Corrected Energy
-151.9856 eV
-151.9856 eV = -151.9856 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160754
  • 160755
  • 163550

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)