material

PtN

ID:

mp-13174

DOI:

10.17188/1189436


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

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
NM
Formation Energy / Atom
0.936 eV

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

Energy Above Hull / Atom
0.936 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
Pt + N2
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

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
GdO (mp-7870) 0.0000 0.219 2
BP (mp-1479) 0.0000 0.000 2
CdSe (mp-2691) 0.0000 0.000 2
MnS (mp-1783) 0.0000 0.000 2
BeO (mp-1778) 0.0000 0.007 2
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.135 1
Ge (mp-32) 0.0000 0.000 1
Se (mp-12771) 0.0000 0.509 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
  • 167881
  • 163864
Submitted by
User remarks:
  • Platinum nitride - zinc-blende type , unstable

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)