material

Nb3AlC2

ID:

mp-996161

DOI:

10.17188/1317060


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
-0.518 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
6.70 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]
AlN (mp-661) <0 0 1> <0 0 1> 0.002 8.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.003 212.2
AlN (mp-661) <1 1 0> <0 0 1> 0.004 135.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.006 76.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.013 76.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.017 25.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.023 135.8
Au (mp-81) <1 1 1> <0 0 1> 0.035 212.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.040 263.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.056 263.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.063 161.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.064 84.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.069 135.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.074 271.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.087 76.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.091 271.6
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.095 127.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.098 59.4
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.109 263.1
Ag (mp-124) <1 1 1> <0 0 1> 0.124 212.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.130 152.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.155 84.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.158 104.4
C (mp-48) <1 0 1> <0 0 1> 0.167 280.1
CdS (mp-672) <1 0 1> <0 0 1> 0.179 297.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.189 178.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.196 135.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.198 144.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.211 237.6
SiC (mp-11714) <1 0 0> <0 0 1> 0.219 220.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.224 104.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.246 301.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.254 135.8
C (mp-66) <1 1 0> <0 0 1> 0.256 271.6
SiC (mp-7631) <1 1 1> <0 0 1> 0.256 246.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.257 169.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.260 305.5
AlN (mp-661) <1 1 1> <0 0 1> 0.266 144.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.267 271.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.269 271.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.276 271.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.281 101.8
C (mp-48) <0 0 1> <0 0 1> 0.285 101.8
Cu (mp-30) <1 1 1> <0 0 1> 0.292 161.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.302 271.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.314 322.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.336 348.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.342 331.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.347 229.2
Ag (mp-124) <1 1 0> <0 0 1> 0.357 169.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
391 103 127 0 -0 0
103 391 127 0 0 0
127 127 332 0 0 0
0 -0 0 146 0 -0
0 0 0 0 146 0
0 0 0 0 0 144
Compliance Tensor Sij (10-12Pa-1)
3 -0.5 -1 0 0 0
-0.5 3 -1 0 0 0
-1 -1 3.7 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 7
Shear Modulus GV
137 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
136 GPa
Bulk Modulus KR
202 GPa
Shear Modulus GVRH
137 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Al C
Final Energy/Atom
-9.2757 eV
Corrected Energy
-111.3086 eV
-111.3086 eV = -111.3086 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)