material

NbPd3

ID:

mp-1135

DOI:

10.17188/1187754


Tags: Niobium palladium (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
-0.424 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
10.87 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]
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.004 62.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.013 77.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.018 31.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.020 280.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.039 77.8
GaN (mp-804) <0 0 1> <0 0 1> 0.041 171.2
C (mp-48) <1 0 1> <1 1 0> 0.042 180.6
Au (mp-81) <1 0 0> <0 0 1> 0.043 140.1
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.043 270.9
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.047 284.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.066 217.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.067 62.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.069 77.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.088 223.5
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.098 225.7
C (mp-48) <1 0 0> <1 0 1> 0.113 213.1
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.113 287.3
WS2 (mp-224) <1 1 0> <1 1 0> 0.116 316.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.131 177.6
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.132 248.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.135 311.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.137 135.4
C (mp-48) <1 1 0> <0 0 1> 0.139 264.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.140 127.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.141 95.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.144 180.6
Ni (mp-23) <1 0 0> <0 0 1> 0.148 62.3
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.153 248.6
C (mp-66) <1 1 0> <1 0 0> 0.164 287.3
MgO (mp-1265) <1 1 1> <1 0 1> 0.170 248.6
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.172 248.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.172 186.8
GaN (mp-804) <1 0 1> <1 0 1> 0.179 248.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.189 280.1
InP (mp-20351) <1 0 0> <0 0 1> 0.192 140.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.202 155.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.216 127.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.217 77.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.221 127.7
Mg (mp-153) <1 0 0> <0 0 1> 0.225 233.5
Mg (mp-153) <1 0 1> <1 0 1> 0.231 248.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.233 77.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.251 46.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.254 255.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.260 280.1
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.265 95.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.289 140.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.300 135.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.312 77.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.315 177.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
270 175 155 0 0 0
175 270 155 -0 0 0
155 155 292 0 0 0
0 -0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
7.1 -3.5 -1.9 0 0 0
-3.5 7.1 -1.9 0 0 0
-1.9 -1.9 5.4 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 8.8
Shear Modulus GV
89 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Pd
Final Energy/Atom
-6.8327 eV
Corrected Energy
-27.3309 eV
-27.3309 eV = -27.3309 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105192
  • 645197
  • 105191

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)