material

NbPt2

ID:

mp-11514

DOI:

10.17188/1188022


Tags: Niobium platinum (1/2)

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
-0.696 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
16.50 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
Immm [71]
Hall
-I 2 2
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]
PbS (mp-21276) <1 1 0> <0 0 1> 0.008 102.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.014 124.7
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.014 214.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.024 124.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.034 102.1
C (mp-48) <0 0 1> <1 1 0> 0.054 42.1
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.059 260.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.061 217.4
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.061 84.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.071 181.2
Mg (mp-153) <1 0 0> <0 1 1> 0.079 133.8
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.096 181.2
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.096 72.7
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.098 253.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.099 226.8
NaCl (mp-22862) <1 0 0> <0 1 0> 0.101 96.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.103 34.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.106 90.7
MgO (mp-1265) <1 0 0> <0 1 0> 0.108 72.7
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.111 174.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.113 72.7
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.118 53.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.119 226.8
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.121 253.6
Al (mp-134) <1 1 1> <1 1 0> 0.123 84.2
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.128 315.1
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.129 102.1
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.133 48.5
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.145 124.7
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.150 253.6
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.157 217.4
NaCl (mp-22862) <1 1 0> <0 0 1> 0.157 45.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.164 306.2
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.165 193.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.168 226.8
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.169 240.9
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.170 226.8
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.172 96.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.177 226.8
PbS (mp-21276) <1 0 0> <0 1 0> 0.193 72.7
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.195 48.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.203 226.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.206 218.1
Al (mp-134) <1 0 0> <0 1 0> 0.211 48.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.216 192.8
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.217 133.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.223 218.1
TiO2 (mp-390) <1 1 0> <1 1 1> 0.224 261.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.225 215.5
PbS (mp-21276) <1 1 1> <1 1 0> 0.231 126.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
357 204 208 0 0 0
204 410 114 0 0 0
208 114 387 0 0 0
0 0 0 73 0 0
0 0 0 0 142 0
0 0 0 0 0 151
Compliance Tensor Sij (10-12Pa-1)
5.2 -2 -2.2 0 0 0
-2 3.4 0.1 0 0 0
-2.2 0.1 3.8 0 0 0
0 0 0 13.7 0 0
0 0 0 0 7 0
0 0 0 0 0 6.6
Shear Modulus GV
115 GPa
Bulk Modulus KV
245 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
240
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Pt
Final Energy/Atom
-8.1041 eV
Corrected Energy
-24.3123 eV
-24.3123 eV = -24.3123 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105200

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)