material

NbNi3

ID:

mp-1451

DOI:

10.17188/1190709


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
-0.288 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
9.00 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
MgO (mp-1265) <1 0 0> <0 1 0> 0.005 108.9
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.008 217.9
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.021 283.2
AlN (mp-661) <0 0 1> <1 0 1> 0.022 212.3
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.029 283.2
CsI (mp-614603) <1 1 0> <0 0 1> 0.029 174.6
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.029 333.6
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.046 333.6
GaSe (mp-1943) <0 0 1> <1 0 1> 0.048 151.6
Mg (mp-153) <0 0 1> <1 0 0> 0.069 256.4
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.079 261.4
Cu (mp-30) <1 1 0> <1 0 0> 0.080 93.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.089 191.4
InAs (mp-20305) <1 0 0> <1 1 0> 0.090 191.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.090 223.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.096 319.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.105 77.6
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.107 320.9
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.112 43.6
Ni (mp-23) <1 1 0> <0 0 1> 0.115 155.2
LaF3 (mp-905) <1 0 0> <0 1 1> 0.116 320.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.118 174.6
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.121 87.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.124 232.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.129 310.3
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.145 65.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.148 242.6
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.149 283.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.153 186.5
ZnO (mp-2133) <0 0 1> <1 0 1> 0.154 151.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.155 163.2
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.157 95.7
CdWO4 (mp-19387) <0 1 1> <0 1 1> 0.167 204.2
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.176 151.6
Mg (mp-153) <1 0 1> <0 1 0> 0.177 130.7
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.178 151.6
WS2 (mp-224) <1 0 0> <0 1 1> 0.182 320.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.191 310.3
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.192 333.6
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.199 320.9
Mg (mp-153) <1 1 1> <0 0 1> 0.206 213.4
CdS (mp-672) <1 0 0> <0 1 1> 0.207 29.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.207 174.6
CdS (mp-672) <1 0 1> <0 1 0> 0.216 65.4
GaN (mp-804) <1 1 1> <0 0 1> 0.219 213.4
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.222 329.7
PbS (mp-21276) <1 1 0> <0 0 1> 0.223 155.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.229 93.2
Ag (mp-124) <1 1 1> <1 0 0> 0.234 326.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.236 242.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
328 150 149 0 0 0
150 372 128 0 0 0
149 128 344 0 0 0
0 0 0 53 0 0
0 0 0 0 61 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.2 -1.4 0 0 0
-1.2 3.4 -0.7 0 0 0
-1.4 -0.7 3.8 0 0 0
0 0 0 19 0 0
0 0 0 0 16.3 0
0 0 0 0 0 12.4
Shear Modulus GV
80 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Nb_pv
Final Energy/Atom
-7.1501 eV
Corrected Energy
-57.2008 eV
-57.2008 eV = -57.2008 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105176
  • 645082
  • 108621

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)