material

PtN

ID:

mp-13174

DOI:

10.17188/1189436


Tags: Platinum nitride - zinc-blende type , unstable Platinum nitride (1/1)

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
0.935 eV

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

Energy Above Hull / Atom
0.935 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
12.70 g/cm3

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

Decomposes To
N2 + Pt
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
TiO2 (mp-2657) <1 0 0> <1 1 0> -0.130 97.0
TeO2 (mp-2125) <1 1 0> <1 0 0> -0.112 297.2
CdTe (mp-406) <1 1 1> <1 0 0> -0.105 228.6
InSb (mp-20012) <1 1 1> <1 0 0> -0.105 228.6
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.087 129.3
LiTaO3 (mp-3666) <1 0 0> <1 1 0> -0.058 291.0
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.054 228.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.042 161.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.016 342.9
ZnSe (mp-1190) <1 0 0> <1 1 1> -0.012 198.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.008 114.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.007 160.0
GaAs (mp-2534) <1 0 0> <1 1 1> -0.006 198.0
TbScO3 (mp-31119) <1 0 0> <1 1 1> -0.005 277.2
AlN (mp-661) <1 1 1> <1 0 0> -0.002 114.3
Ni (mp-23) <1 1 1> <1 1 1> 0.000 277.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.000 114.3
Cu (mp-30) <1 1 1> <1 1 1> 0.001 158.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.001 342.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.003 129.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.003 158.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.004 228.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.007 355.7
GaSe (mp-1943) <1 1 1> <1 1 1> 0.014 118.8
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.019 277.2
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.019 277.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.020 158.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.023 114.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.024 129.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.024 205.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.024 158.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.024 228.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.025 158.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.026 365.8
C (mp-66) <1 0 0> <1 0 0> 0.029 114.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.030 205.8
Ge (mp-32) <1 0 0> <1 1 1> 0.031 198.0
Te2W (mp-22693) <1 1 1> <1 1 0> 0.032 226.3
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.040 277.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.041 258.7
Mg (mp-153) <1 0 0> <1 0 0> 0.043 182.9
Mg (mp-153) <1 1 0> <1 1 0> 0.044 258.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.050 226.3
BN (mp-984) <0 0 1> <1 0 0> 0.056 114.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.058 205.8
AlN (mp-661) <1 0 0> <1 0 0> 0.059 342.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.059 114.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.060 291.0
C (mp-48) <0 0 1> <1 0 0> 0.062 182.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.066 137.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 203 203 0 0 0
203 170 203 0 0 0
203 203 170 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
-19.3 10.5 10.5 0 0 0
10.5 -19.3 10.5 0 0 0
10.5 10.5 -19.3 0 0 0
0 0 0 178.8 0 0
0 0 0 0 178.8 0
0 0 0 0 0 178.8
Shear Modulus GV
-3 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
-6.39
Poisson's Ratio
0.49

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Pt
Final Energy/Atom
-6.0683 eV
Corrected Energy
-12.1365 eV
-12.1365 eV = -12.1365 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163864
  • 167881

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)