material

PbN

ID:

mp-973785

DOI:

10.17188/1314210


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
0.644 eV

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

Energy Above Hull / Atom
0.644 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
9.02 g/cm3

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

Decomposes To
N2 + Pb
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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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]
YAlO3 (mp-3792) <1 0 1> <1 1 0> -0.024 344.1
Ni (mp-23) <1 1 0> <1 0 0> -0.008 173.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> -0.007 173.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 198.6
InAs (mp-20305) <1 0 0> <1 1 0> 0.000 344.1
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.000 344.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 198.6
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.001 173.8
TePb (mp-19717) <1 0 0> <1 1 0> 0.003 43.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.004 86.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.005 173.8
SiC (mp-8062) <1 0 0> <1 1 0> 0.006 172.0
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.006 344.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.010 86.9
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.011 249.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.014 235.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.014 198.6
GaN (mp-804) <1 0 1> <1 1 1> 0.015 134.3
LaF3 (mp-905) <1 0 0> <1 1 0> 0.016 215.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.019 223.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.019 37.2
Ag (mp-124) <1 0 0> <1 1 0> 0.020 86.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.021 86.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.021 43.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.021 322.8
MgO (mp-1265) <1 1 0> <1 0 1> 0.025 305.4
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.032 223.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.032 198.6
KCl (mp-23193) <1 1 1> <1 1 0> 0.034 215.0
C (mp-48) <0 0 1> <0 0 1> 0.037 37.2
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.041 215.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.043 273.1
Ag (mp-124) <1 1 0> <1 1 1> 0.044 268.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.046 198.6
CdSe (mp-2691) <1 0 0> <1 1 0> 0.049 344.1
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.050 249.8
CdTe (mp-406) <1 1 0> <1 0 0> 0.051 124.2
C (mp-66) <1 0 0> <1 1 0> 0.054 215.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.055 124.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.058 222.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.059 74.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.063 186.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.066 198.6
SiC (mp-7631) <1 0 1> <1 0 1> 0.067 333.1
Au (mp-81) <1 0 0> <1 1 0> 0.069 86.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.072 186.2
GaSb (mp-1156) <1 0 0> <1 1 0> 0.072 344.1
Cu (mp-30) <1 0 0> <1 1 0> 0.072 172.0
Au (mp-81) <1 1 0> <1 1 1> 0.075 268.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.075 186.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 50 64 0 0 -0
50 95 64 0 0 0
64 64 109 0 0 0
0 0 0 -4 0 0
0 0 0 0 -4 0
-0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
18.5 -4.2 -8.4 0 0 0
-4.2 18.5 -8.4 0 0 0
-8.4 -8.4 18.9 0 0 0
0 0 0 -223 0 0
0 0 0 0 -223 0
0 0 0 0 0 45.4
Shear Modulus GV
11 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
-17 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
-8.14
Poisson's Ratio
0.52

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2GeSe4 (mvc-16079) 0.1199 0.003 4
CoSi(CuS2)2 (mp-11769) 0.1011 0.074 4
MnAg2GeTe4 (mp-1025568) 0.1129 0.007 4
FeSi(CuSe2)2 (mp-1025510) 0.1125 0.055 4
ZnCu2GeSe4 (mp-10824) 0.1202 0.002 4
NiI (mp-973936) 0.0278 0.209 2
HgN (mp-973674) 0.0443 1.404 2
ZnN (mp-971911) 0.0591 0.473 2
AgI (mp-684580) 0.1021 0.002 2
ZnTe (mp-571195) 0.0811 0.003 2
BC2N (mp-30148) 0.1025 0.542 3
Si3NiP4 (mp-8311) 0.0997 0.000 3
AlGaN2 (mp-1008556) 0.1147 0.016 3
InAgSe2 (mp-20554) 0.1132 0.000 3
Cu3AsS4 (mp-3345) 0.1160 0.000 3
Ge (mp-32) 0.1401 0.000 1
C (mp-47) 0.1348 0.160 1
C (mp-66) 0.1401 0.136 1
Sn (mp-117) 0.1401 0.000 1
Si (mp-165) 0.1385 0.011 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
30
U Values
--
Pseudopotentials
VASP PAW: Pb_d N
Final Energy/Atom
-5.1821 eV
Corrected Energy
-20.7286 eV
-20.7286 eV = -20.7286 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)