material

NbPt3

ID:

mp-12700

DOI:

10.17188/1189131


Tags: Niobium platinum (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
-0.653 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
17.54 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.015 52.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.016 264.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.022 264.6
AlN (mp-661) <0 0 1> <1 0 -1> 0.023 110.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.032 264.6
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.032 249.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.037 317.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.038 305.2
C (mp-48) <1 0 1> <0 1 1> 0.053 160.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.053 139.8
TePb (mp-19717) <1 1 0> <0 1 0> 0.056 182.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.057 317.5
CdTe (mp-406) <1 1 1> <0 1 0> 0.070 228.5
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.071 228.5
InSb (mp-20012) <1 1 1> <0 1 0> 0.071 228.5
GaN (mp-804) <1 0 0> <1 1 1> 0.089 236.2
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.093 314.9
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.093 64.1
Te2W (mp-22693) <0 0 1> <0 1 1> 0.099 267.3
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.107 138.7
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.116 64.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.120 305.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.127 249.7
Au (mp-81) <1 1 1> <0 0 1> 0.136 360.7
Ag (mp-124) <1 1 1> <0 0 1> 0.138 360.7
C (mp-48) <1 0 0> <0 0 1> 0.148 194.2
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.149 213.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.151 228.5
Cu (mp-30) <1 1 1> <0 0 1> 0.159 360.7
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.170 228.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.181 194.2
Ag (mp-124) <1 0 0> <1 0 -1> 0.188 330.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.189 194.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.191 317.5
SrTiO3 (mp-4651) <1 0 0> <1 0 -1> 0.194 220.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.197 194.2
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.205 267.3
Ni (mp-23) <1 0 0> <0 1 0> 0.215 182.8
BN (mp-984) <1 0 0> <1 0 1> 0.219 192.3
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.220 222.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.220 319.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.288 52.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.288 330.3
NaCl (mp-22862) <1 0 0> <1 0 1> 0.297 64.1
ZrO2 (mp-2858) <1 0 0> <1 1 -1> 0.305 143.1
AlN (mp-661) <1 1 1> <1 1 -1> 0.333 143.1
C (mp-48) <0 0 1> <0 0 1> 0.382 83.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.393 320.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.405 360.7
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.411 64.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
414 156 176 0 4 0
156 426 173 0 11 0
176 173 399 0 -14 0
0 0 0 104 0 10
4 11 -14 0 91 0
0 0 0 10 0 74
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.7 -1.1 0 -0.2 0
-0.7 3 -1 0 -0.5 0
-1.1 -1 3.5 0 0.7 0
0 0 0 9.7 0 -1.3
-0.2 -0.5 0.7 0 11.2 0
0 0 0 -1.3 0 13.8
Shear Modulus GV
103 GPa
Bulk Modulus KV
250 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
250 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
250 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Pt
Final Energy/Atom
-7.7230 eV
Corrected Energy
-123.5679 eV
-123.5679 eV = -123.5679 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54283

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)