material

PtN2

ID:

mp-1008809

DOI:

10.17188/1325126


Tags: Platinum dinitride High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
0.666 eV

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

Energy Above Hull / Atom
0.666 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
10.56 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
KTaO3 (mp-3614) <1 1 0> <1 1 0> -0.025 21.8
NaCl (mp-22862) <1 1 0> <1 1 0> -0.022 43.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> -0.021 196.3
TePb (mp-19717) <1 1 0> <1 1 0> -0.020 174.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> -0.011 87.3
PbS (mp-21276) <1 1 0> <1 1 0> -0.010 196.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> -0.009 65.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> -0.007 65.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> -0.006 239.9
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.003 130.9
MoS2 (mp-1434) <1 1 0> <1 1 0> -0.001 239.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.000 176.3
GaN (mp-804) <0 0 1> <0 0 1> 0.000 9.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 223.8
BN (mp-984) <1 0 1> <1 1 0> 0.002 174.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 107.4
InP (mp-20351) <1 1 0> <1 1 0> 0.007 196.3
GaN (mp-804) <1 1 0> <1 1 0> 0.007 87.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.007 62.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.007 107.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.008 107.4
GaN (mp-804) <1 0 0> <1 0 0> 0.009 50.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.009 53.7
C (mp-66) <1 1 0> <1 0 0> 0.011 125.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.013 65.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.014 200.9
C (mp-48) <1 1 0> <1 0 0> 0.017 100.8
LiF (mp-1138) <1 0 0> <1 0 1> 0.017 200.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.020 116.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.026 116.4
CdS (mp-672) <1 1 0> <1 1 0> 0.027 196.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.027 170.1
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.027 339.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.028 87.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 1> 0.031 231.8
KCl (mp-23193) <1 0 0> <1 0 1> 0.034 123.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.035 174.5
C (mp-66) <1 0 0> <1 0 1> 0.035 77.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.037 152.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.037 188.9
Ge (mp-32) <1 0 0> <1 0 1> 0.038 200.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.044 43.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.047 43.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.051 170.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.052 170.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.052 188.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.059 143.2
Si (mp-149) <1 1 0> <1 1 0> 0.061 43.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.061 43.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.064 116.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
361 -93 74 -0 0 -0
-93 361 74 0 -0 -0
74 74 244 0 -0 -0
0 0 0 -17 0 -0
0 -0 -0 0 -17 0
-0 -0 -0 0 -0 227
Compliance Tensor Sij (10-12Pa-1)
3.3 1.1 -1.4 0 0 0
1.1 3.3 -1.4 0 0 0
-1.4 -1.4 4.9 0 0 0
0 0 0 -60.2 0 0
0 0 0 0 -60.2 0
0 0 0 0 0 4.4
Shear Modulus GV
99 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
-51 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
-14.77
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ni(HO)2 (mp-625074) 0.6879 0.006 3
GaHO2 (mp-625628) 0.6854 0.241 3
Mg(HO)2 (mp-626143) 0.6859 0.009 3
Co(HO)2 (mp-625953) 0.7079 0.046 3
Cd(HO)2 (mp-625548) 0.6988 0.011 3
Cd2H3ClO3 (mp-24015) 0.7098 0.000 4
PtN2 (mp-1018947) 0.0204 0.670 2
IrN2 (mp-1018733) 0.2159 0.745 2
IrN2 (mp-1009049) 0.2062 0.780 2
OsN2 (mp-1063003) 0.1869 0.685 2
IrN2 (mp-1009076) 0.2245 0.781 2
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: Pt N
Final Energy/Atom
-6.6541 eV
Corrected Energy
-19.9623 eV
-19.9623 eV = -19.9623 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 290445
Submitted by
User remarks:
  • Platinum dinitride
  • High pressure experimental phase

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)