material

Nb3Pt

ID:

mp-2663

DOI:

10.17188/1201206


Tags: Niobium platinum (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
-0.377 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
11.15 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 140.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 140.8
GaN (mp-804) <0 0 1> <1 1 1> 0.004 187.8
C (mp-66) <1 0 0> <1 0 0> 0.004 216.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.006 108.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.006 345.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.007 243.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.009 76.7
Mg (mp-153) <0 0 1> <1 1 1> 0.010 140.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.010 187.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.010 153.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.013 328.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.016 298.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.029 243.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.033 216.8
C (mp-48) <1 0 1> <1 0 0> 0.038 298.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.042 345.0
AlN (mp-661) <0 0 1> <1 1 1> 0.044 328.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.045 243.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.045 115.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.047 216.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.049 140.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.054 306.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.090 216.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.092 189.7
Mg (mp-153) <1 1 1> <1 0 0> 0.096 243.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.115 27.1
Mg (mp-153) <1 1 0> <1 1 0> 0.130 115.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.142 153.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.176 345.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.190 140.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.193 189.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.224 243.9
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.236 345.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.241 216.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.263 189.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.290 216.8
C (mp-48) <0 0 1> <1 1 0> 0.290 191.7
GaN (mp-804) <1 1 0> <1 1 0> 0.298 115.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.300 135.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.317 54.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.339 135.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.344 191.7
LaF3 (mp-905) <1 1 0> <1 1 1> 0.345 93.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.355 108.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.356 38.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.363 328.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.377 243.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.382 216.8
InP (mp-20351) <1 1 1> <1 1 1> 0.414 187.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
373 124 124 0 0 0
124 373 124 0 0 0
124 124 373 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.8 -0.8 0 0 0
-0.8 3.2 -0.8 0 0 0
-0.8 -0.8 3.2 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 16.8
Shear Modulus GV
85 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
207 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
207 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Pt
Final Energy/Atom
-9.4780 eV
Corrected Energy
-75.8242 eV
-75.8242 eV = -75.8242 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 645216
  • 645218
  • 645224
  • 645226
  • 645227
  • 645228
  • 645231
  • 105203
  • 645236

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)