material

Nb3Al

ID:

mp-796

DOI:

10.17188/1268472


Tags: Aluminium niobium (1/3) Niobium aluminide (3/1) Aluminum niobium (1/3)

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
-0.159 eV

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

Energy Above Hull / Atom
0.053 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
7.16 g/cm3

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

Decomposes To
Nb2Al + Nb
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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 329.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 76.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.001 217.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.002 244.8
C (mp-66) <1 0 0> <1 0 0> 0.003 217.6
C (mp-66) <1 1 0> <1 1 0> 0.003 307.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 141.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 141.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.006 115.4
AlN (mp-661) <0 0 1> <1 1 1> 0.006 329.8
C (mp-48) <1 0 1> <1 0 0> 0.007 299.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.011 307.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.017 217.6
Mg (mp-153) <1 1 0> <1 1 0> 0.018 115.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.028 108.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.029 244.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.030 346.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.030 27.2
Mg (mp-153) <0 0 1> <1 1 1> 0.036 141.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.036 153.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.037 188.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.042 299.2
C (mp-48) <0 0 1> <1 1 1> 0.049 47.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.053 299.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.055 190.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.063 192.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.068 108.8
KCl (mp-23193) <1 0 0> <1 1 1> 0.070 329.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.074 141.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.076 244.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.078 346.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.078 217.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.079 244.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.081 230.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.087 217.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.088 141.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.090 190.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.094 326.4
Cu (mp-30) <1 1 1> <1 0 0> 0.095 136.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.112 217.6
Mg (mp-153) <1 1 1> <1 0 0> 0.123 244.8
GaN (mp-804) <1 1 0> <1 1 0> 0.133 115.4
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.142 346.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.145 108.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.157 244.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.157 190.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.164 38.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.167 153.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.168 153.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.174 136.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 153 153 0 0 0
153 178 153 0 0 0
153 153 178 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
26.8 -12.4 -12.4 0 0 0
-12.4 26.8 -12.4 0 0 0
-12.4 -12.4 26.8 0 0 0
0 0 0 35.3 0 0
0 0 0 0 35.3 0
0 0 0 0 0 35.3
Shear Modulus GV
22 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.81
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Al Nb_pv
Final Energy/Atom
-8.6826 eV
Corrected Energy
-69.4610 eV
-69.4610 eV = -69.4610 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608656
  • 608657
  • 608675
  • 608676
  • 608673
  • 608683
  • 608653
  • 608654
  • 608655
  • 107856
  • 608685
  • 608688
  • 608691
  • 608661
  • 608665
  • 608666
  • 608668
  • 608669
  • 58014

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)