material

NbPd3

ID:

mp-669692

DOI:

10.17188/1281722


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
Non-magnetic
Formation Energy / Atom
-0.422 eV

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

Energy Above Hull / Atom
0.002 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
10.83 g/cm3

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

Decomposes To
NbPd3
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]
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.007 137.3
PbS (mp-21276) <1 1 0> <0 1 0> 0.021 203.5
C (mp-48) <1 0 0> <0 0 1> 0.026 192.2
InP (mp-20351) <1 1 1> <1 0 1> 0.046 245.8
CdTe (mp-406) <1 0 0> <0 1 1> 0.053 219.6
InSb (mp-20012) <1 0 0> <0 1 1> 0.057 219.6
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.064 219.6
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.067 219.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.069 308.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.075 219.6
MgO (mp-1265) <1 1 0> <0 1 0> 0.075 203.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.089 154.4
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.093 219.6
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.095 302.0
ZnO (mp-2133) <1 1 0> <0 1 0> 0.104 271.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.105 308.7
C (mp-48) <1 0 1> <0 0 1> 0.109 302.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.114 219.6
CdS (mp-672) <1 0 0> <1 0 0> 0.116 231.6
AlN (mp-661) <0 0 1> <0 0 1> 0.118 109.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.131 192.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.136 356.9
Ni (mp-23) <1 0 0> <0 1 1> 0.141 73.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.154 308.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.159 205.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.171 308.7
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.175 219.6
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.179 203.5
Ag (mp-124) <1 1 1> <0 0 1> 0.183 356.9
C (mp-48) <0 0 1> <0 0 1> 0.184 109.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.185 231.6
GaN (mp-804) <1 1 0> <1 0 0> 0.200 231.6
NaCl (mp-22862) <1 1 0> <0 1 0> 0.207 135.7
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.207 54.9
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.214 212.7
LiF (mp-1138) <1 0 0> <0 1 1> 0.229 219.6
Cu (mp-30) <1 0 0> <0 1 1> 0.230 219.6
InP (mp-20351) <1 1 0> <0 1 0> 0.230 203.5
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.234 212.7
Ni (mp-23) <1 1 0> <0 0 1> 0.243 137.3
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.243 219.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.246 231.6
ZnO (mp-2133) <1 0 1> <0 1 1> 0.263 292.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.274 77.2
BN (mp-984) <1 0 1> <0 0 1> 0.276 302.0
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.280 219.6
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.284 102.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.288 192.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.291 192.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.298 154.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
330 122 140 0 0 0
122 333 131 0 0 0
140 131 316 0 0 0
0 0 0 73 0 0
0 0 0 0 75 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.9 -1.4 0 0 0
-0.9 3.8 -1.2 0 0 0
-1.4 -1.2 4.3 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.4 0
0 0 0 0 0 16.6
Shear Modulus GV
81 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Pd
Final Energy/Atom
-6.8304 eV
Corrected Energy
-163.9294 eV
-163.9294 eV = -163.9294 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105193

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)