material

PtN2

ID:

mp-570155

DOI:

10.17188/1275547


Tags: Platinum nitride (1/2) - marcasite-type Platinum nitride (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
Non-magnetic
Formation Energy / Atom
0.238 eV

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

Energy Above Hull / Atom
0.238 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
12.61 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
0.592 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
Pnnm [58]
Hall
-P 2 2n
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]
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.008 215.5
C (mp-48) <0 0 1> <0 1 1> 0.008 78.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.026 108.4
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.034 138.0
GaN (mp-804) <1 0 0> <0 0 1> 0.041 84.3
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.045 131.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.048 228.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.057 192.7
SiC (mp-11714) <0 0 1> <0 1 1> 0.084 98.6
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.085 188.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.088 253.0
Mg (mp-153) <1 0 0> <0 0 1> 0.091 84.3
SiC (mp-7631) <0 0 1> <0 1 1> 0.095 98.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.097 48.2
TePb (mp-19717) <1 1 1> <0 1 1> 0.101 295.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.105 168.7
Mg (mp-153) <1 1 1> <1 1 0> 0.121 120.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.124 293.7
TiO2 (mp-390) <1 1 0> <0 1 0> 0.126 156.0
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.131 253.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.141 120.5
GaTe (mp-542812) <1 0 1> <1 0 0> 0.150 293.7
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.157 276.0
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.183 156.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.183 108.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.190 275.3
Cu (mp-30) <1 0 0> <0 1 0> 0.191 78.0
GaN (mp-804) <0 0 1> <0 0 1> 0.193 36.1
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.198 192.7
LiTaO3 (mp-3666) <1 1 1> <0 0 1> 0.200 253.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.203 240.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.203 108.4
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.207 87.8
BN (mp-984) <1 0 1> <0 1 0> 0.210 140.4
GaP (mp-2490) <1 0 0> <1 1 0> 0.212 120.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.215 192.7
GaAs (mp-2534) <1 1 1> <0 1 0> 0.216 171.6
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.226 171.6
Ge (mp-32) <1 1 1> <0 1 0> 0.232 171.6
AlN (mp-661) <1 1 1> <0 1 0> 0.234 140.4
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.261 153.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.261 153.7
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.273 140.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.274 253.0
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.287 120.5
InSb (mp-20012) <1 1 0> <1 1 1> 0.302 188.5
GaN (mp-804) <1 1 1> <1 1 0> 0.302 120.5
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.307 218.5
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.307 238.6
Au (mp-81) <1 1 1> <1 0 1> 0.316 241.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
470 91 243 0 0 0
91 672 86 0 0 0
243 86 477 0 0 0
0 0 0 106 0 0
0 0 0 0 250 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.2 -1.5 0 0 0
-0.2 1.5 -0.2 0 0 0
-1.5 -0.2 2.9 0 0 0
0 0 0 9.5 0 0
0 0 0 0 4 0
0 0 0 0 0 7
Shear Modulus GV
180 GPa
Bulk Modulus KV
273 GPa
Shear Modulus GR
153 GPa
Bulk Modulus KR
273 GPa
Shear Modulus GVRH
166 GPa
Bulk Modulus KVRH
273 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Pt N
Final Energy/Atom
-7.0817 eV
Corrected Energy
-42.4902 eV
-42.4902 eV = -42.4902 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157940
  • 166463

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)