material

Nb2AlC

ID:

mp-996162

DOI:

10.17188/1317061

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Niobium aluminium carbide (2/1/1) Substituion

Material Details

Final Magnetic Moment
0.001 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
-0.500 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
6.31 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 136.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 264.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.007 213.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 264.3
AlN (mp-661) <1 1 0> <0 0 1> 0.014 136.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.019 218.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.025 59.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.027 76.1
AlN (mp-661) <0 0 1> <0 0 1> 0.030 8.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.042 76.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.059 76.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.066 25.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.076 272.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.078 85.2
Au (mp-81) <1 1 1> <0 0 1> 0.096 213.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.104 272.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.112 85.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.136 272.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.138 162.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.140 264.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.141 136.4
C (mp-66) <1 1 0> <1 0 0> 0.148 218.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.175 127.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.178 332.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.183 332.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.196 110.8
TePb (mp-19717) <1 1 0> <1 1 1> 0.200 304.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.213 272.8
Ag (mp-124) <1 1 1> <0 0 1> 0.217 213.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.218 162.0
BN (mp-984) <0 0 1> <0 0 1> 0.220 102.3
Ag (mp-124) <1 1 0> <0 0 1> 0.231 170.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.232 110.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.232 136.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.234 131.0
SiC (mp-7631) <1 0 1> <0 0 1> 0.246 144.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.248 151.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.249 349.5
SiC (mp-7631) <1 1 1> <0 0 1> 0.255 247.2
GaP (mp-2490) <1 0 0> <1 1 0> 0.260 151.2
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.267 272.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.269 230.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.271 179.0
CdS (mp-672) <1 0 1> <0 0 1> 0.274 298.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.277 136.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.282 136.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.284 272.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.289 43.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.291 238.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.292 136.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
311 93 115 0 0 0
93 311 115 0 0 0
115 115 291 0 0 0
0 0 0 135 0 0
0 0 0 0 135 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.7 -1.3 0 0 0
-0.7 3.9 -1.3 0 0 0
-1.3 -1.3 4.4 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 9.2
Shear Modulus GV
115 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zr2AlC (mp-3886) 0.0666 0.012 3
Zr2AlN (mp-4678) 0.0130 0.023 3
Ta2AlC (mp-1025441) 0.0481 0.000 3
Ti2GaN (mp-1025550) 0.0779 0.000 3
V2GaC (mp-1080835) 0.1081 0.000 3
Co3H (mp-1025425) 0.4235 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Al C
Final Energy/Atom
-8.7993 eV
Corrected Energy
-70.3941 eV
-70.3941 eV = -70.3941 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 191099
  • 187513
  • 606236
User remarks:
  • High pressure experimental phase
  • Niobium aluminium carbide (2/1/1)

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)