material

PtN2

ID:

mp-1008809

DOI:

10.17188/1325126


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
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
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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
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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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)