material

N2
ID:

mp-568584
DOI:

10.17188/1274528

Tags: High pressure experimental phase Nitrogen - epsilon

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.000 eV

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

Energy Above Hull / Atom
< 0.001 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
N2
Band Gap
7.025 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

Electronic Structure

Topological data for ICSD ID 40936 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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:
Visualize with ELATE
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)
795.8 -239.5 -285.1 -303.8 0 0
-239.5 795.8 -285.1 303.8 0 0
-285.1 -285.1 659.2 0 0 0
-303.8 303.8 0 1381.9 0 0
0 0 0 0 1381.9 -607.6
0 0 0 0 -607.6 2070.7
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
0.90
Poisson's Ratio
0.33

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -8.330 25.746 3.629 4.513
pack_evans_james -8.330 25.747 0.402 2.841
vinet -8.330 25.736 3.674 4.325
tait -8.330 25.731 0.407 4.956
birch_euler -8.330 25.744 0.455 -0.151
pourier_tarantola -8.331 25.734 0.069 1.879
birch_lagrange -8.335 25.740 0.252 5.638
murnaghan -8.329 25.766 0.394 2.739
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CO (mp-11875) 0.3400 0.661 2
CO (mp-556660) 0.1747 0.676 2
CaC2 (mp-1071565) 0.2467 3.632 2
LaS (mp-1068462) 0.4607 2.669 2
NO (mp-31000) 0.5154 0.467 2
O2 (mp-611836) 0.2534 0.010 1
H2 (mp-973783) 0.2522 0.000 1
O2 (mp-610917) 0.3125 0.012 1
O2 (mp-1087546) 0.2802 0.018 1
O2 (mp-1091399) 0.3466 0.001 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
None
U Values
--
Pseudopotentials
VASP PAW: N
Final Energy/Atom
-8.3205 eV
Corrected Energy
-127.2396 eV
-127.2396 eV = -133.1287 eV (uncorrected energy) + 5.8892 eV (MP Gas Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 644520
  • 40936
Submitted by
User remarks:
  • High pressure experimental phase
  • Nitrogen - epsilon

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)