material

NbAl3

ID:

mp-1842

DOI:

10.17188/1193097


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

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
-0.423 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
4.50 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
I4/mmm [139]
Hall
-I 4 2
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]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 133.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.002 133.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.006 94.1
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.009 266.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.019 267.2
ZnO (mp-2133) <1 0 1> <1 0 1> 0.022 218.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.022 237.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.026 141.2
Ge (mp-32) <1 0 0> <0 0 1> 0.028 133.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.031 282.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.033 94.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.033 311.8
Ni (mp-23) <1 1 1> <1 0 0> 0.037 299.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.039 29.7
Te2W (mp-22693) <1 0 0> <1 0 1> 0.040 291.6
Si (mp-149) <1 0 0> <0 0 1> 0.045 29.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.046 311.8
CdS (mp-672) <1 0 1> <1 0 1> 0.047 291.6
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.059 282.1
Cu (mp-30) <1 0 0> <0 0 1> 0.068 118.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.071 193.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.081 267.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.088 133.6
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.090 266.3
Te2W (mp-22693) <0 0 1> <1 1 1> 0.097 197.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.105 252.4
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.106 255.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.138 118.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.141 133.6
AlN (mp-661) <0 0 1> <0 0 1> 0.167 163.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.184 299.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.185 237.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.191 252.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.193 148.5
C (mp-48) <1 0 0> <1 0 0> 0.197 133.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.215 296.9
Al (mp-134) <1 1 0> <0 0 1> 0.218 252.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.219 266.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.245 141.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.246 266.3
BN (mp-984) <1 1 1> <0 0 1> 0.247 237.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.248 252.4
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.258 282.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.261 178.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.275 47.1
GaTe (mp-542812) <1 1 0> <1 1 1> 0.278 197.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.309 74.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.310 94.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.319 207.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.320 299.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 94 47 0 0 0
94 248 47 -0 0 0
47 47 271 -0 0 0
0 -0 -0 103 0 0
0 0 0 0 103 0
0 0 0 0 0 134
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.7 -0.5 0 0 0
-1.7 4.8 -0.5 0 0 0
-0.5 -0.5 3.9 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 7.4
Shear Modulus GV
107 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Nb_pv
Final Energy/Atom
-5.7634 eV
Corrected Energy
-23.0535 eV
-23.0535 eV = -23.0535 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608672
  • 608682
  • 608686
  • 107857
  • 608690
  • 608663
  • 608670
  • 58015

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)