material

Nb2Al

ID:

mp-18427

DOI:

10.17188/1193102


Tags: Niobium aluminide (1.33/0.67) Aluminium niobium (1/2) - sigma Aluminium niobium (0.67/1.33)

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
-0.283 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
6.79 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.003 156.1
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.023 73.6
AlN (mp-661) <1 0 0> <1 0 0> 0.032 156.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.045 260.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.066 156.1
BN (mp-984) <0 0 1> <1 0 0> 0.078 260.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.082 200.1
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.082 220.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.117 260.2
CdS (mp-672) <1 0 0> <1 0 0> 0.149 260.2
AlN (mp-661) <1 1 1> <1 0 0> 0.165 312.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.167 156.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.186 200.1
Al (mp-134) <1 1 0> <1 0 0> 0.198 208.1
BN (mp-984) <1 0 0> <1 0 0> 0.211 156.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.229 208.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.246 156.1
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.249 220.8
C (mp-48) <1 0 0> <1 0 0> 0.267 156.1
GaN (mp-804) <1 0 0> <1 1 0> 0.282 220.8
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.288 112.8
Al (mp-134) <1 1 1> <1 0 1> 0.291 112.8
ZnO (mp-2133) <0 0 1> <1 0 1> 0.293 112.8
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.296 73.6
Ni (mp-23) <1 1 1> <1 0 0> 0.299 260.2
GaN (mp-804) <1 1 0> <1 1 0> 0.308 147.2
CdS (mp-672) <0 0 1> <1 0 0> 0.341 260.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.342 260.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.359 260.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.382 220.8
Ni (mp-23) <1 1 0> <1 0 1> 0.395 225.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.407 260.2
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.445 112.8
C (mp-66) <1 1 1> <1 0 0> 0.456 260.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.474 260.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.475 220.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.493 200.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.497 220.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.636 208.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.645 312.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.646 52.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.649 260.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.664 156.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.676 112.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.741 220.8
Mg (mp-153) <1 0 0> <1 1 0> 0.760 220.8
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.761 220.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.762 312.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.785 147.2
Cu (mp-30) <1 1 0> <1 1 0> 0.800 73.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 99 99 0 0 0
99 282 94 0 0 0
99 94 282 0 0 0
0 0 0 81 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.1 -1.1 0 0 0
-1.1 4.3 -1 0 0 0
-1.1 -1 4.3 0 0 0
0 0 0 12.3 0 0
0 0 0 0 13.8 0
0 0 0 0 0 13.8
Shear Modulus GV
83 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: Al Nb_pv
Final Energy/Atom
-8.2760 eV
Corrected Energy
-248.2794 eV
-248.2794 eV = -248.2794 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608680
  • 608684
  • 608651
  • 601188
  • 608671

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)