material

NbNi3

ID:

mp-11513

DOI:

10.17188/1188021


Tags: Niobium nickel (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
-0.281 eV

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

Energy Above Hull / Atom
0.007 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
8.99 g/cm3

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

Decomposes To
NbNi3
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]
TePb (mp-19717) <1 0 0> <0 0 1> 0.000 172.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 172.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.001 106.2
Ge (mp-32) <1 0 0> <0 0 1> 0.001 66.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.001 119.4
Si (mp-149) <1 0 0> <0 0 1> 0.002 119.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.010 66.4
GaTe (mp-542812) <0 0 1> <1 0 1> 0.012 151.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.022 318.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.025 66.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.031 106.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.033 66.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.035 66.4
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.045 225.6
C (mp-48) <1 0 0> <0 0 1> 0.049 172.5
LaF3 (mp-905) <1 0 1> <0 0 1> 0.050 212.3
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.060 151.7
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.063 212.3
Cu (mp-30) <1 1 1> <1 1 1> 0.069 204.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.074 300.1
CdS (mp-672) <0 0 1> <0 0 1> 0.122 106.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.125 347.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.127 272.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.130 172.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.133 218.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.133 204.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.143 154.3
InAs (mp-20305) <1 1 1> <1 0 0> 0.143 327.4
GaSe (mp-1943) <0 0 1> <1 0 1> 0.146 242.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.150 132.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.153 199.1
GaTe (mp-542812) <1 0 0> <1 0 1> 0.154 91.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.157 191.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.157 53.1
Mg (mp-153) <1 1 1> <0 0 1> 0.162 119.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.165 291.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.166 327.4
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.175 212.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.182 154.3
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.188 91.0
Cu (mp-30) <1 0 0> <0 0 1> 0.189 13.3
AlN (mp-661) <1 0 1> <0 0 1> 0.192 199.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.217 119.4
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.218 225.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.223 53.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.226 199.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.226 199.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.228 231.5
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.230 212.4
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.230 303.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
286 181 160 0 0 0
181 286 160 -0 0 0
160 160 308 0 0 0
0 -0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 116
Compliance Tensor Sij (10-12Pa-1)
6.4 -3.1 -1.7 0 0 0
-3.1 6.4 -1.7 0 0 0
-1.7 -1.7 5 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.6
Shear Modulus GV
93 GPa
Bulk Modulus KV
209 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
209 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Nb_pv
Final Energy/Atom
-7.1429 eV
Corrected Energy
-28.5717 eV
-28.5717 eV = -28.5717 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105175

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)