material

N2

ID:

mp-568584

DOI:

10.17188/1274528

Warnings: [?]
  1. Volume change > 20.0%

Tags: Nitrogen - epsilon

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
0.000 eV

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

Energy Above Hull / Atom
0.000 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
1.13 g/cm3

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

Decomposes To
Stable
Band Gap
6.955 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 231.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 231.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 231.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 308.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 77.2
Ge (mp-32) <1 1 1> <0 0 1> 0.000 231.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.001 242.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.001 231.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 231.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 308.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 77.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 231.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.002 77.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 77.2
SiC (mp-7631) <1 0 1> <1 0 1> 0.002 143.7
CdTe (mp-406) <1 1 0> <0 0 1> 0.002 308.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.002 308.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.004 308.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.006 154.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.006 121.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.006 242.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.006 242.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.007 242.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.010 231.5
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.010 121.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.010 308.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.011 77.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.012 308.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.019 121.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.022 154.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 1 0 0 0
1 2 1 -0 0 0
1 1 3 -0 0 0
0 -0 -0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
809.2 -253.1 -284.9 -318.1 0 0
-253.1 809.2 -284.9 318.1 0 0
-284.9 -284.9 659.1 0 0 0
-318.1 318.1 0 1394.1 0 0
0 0 0 0 1394.1 -636.2
0 0 0 0 -636.2 2124.5
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: N
Final Energy/Atom
-8.3010 eV
Corrected Energy
-127.2396 eV
-127.2396 eV = -132.8167 eV (uncorrected energy) + 5.5771 eV (MP Gas Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40936

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)