material

LiN3

ID:

mp-2659

DOI:

10.17188/1201199


Tags: Lithium azide

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
Unknown
Formation Energy / Atom
-0.417 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
1.79 g/cm3

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

Decomposes To
Stable
Band Gap
3.636 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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 1 0> <1 0 0> 0.005 167.3
Ga2O3 (mp-886) <1 1 -1> <1 1 -1> 0.005 241.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.007 95.3
CdWO4 (mp-19387) <0 1 1> <1 1 -1> 0.007 241.2
BN (mp-984) <1 1 0> <0 0 1> 0.008 133.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.008 159.2
C (mp-48) <1 1 0> <1 0 1> 0.010 202.0
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.012 298.1
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.013 86.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.015 57.2
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.015 231.8
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.016 316.6
BN (mp-984) <0 0 1> <1 0 1> 0.017 86.6
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.017 135.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.021 152.5
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.022 198.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.023 50.2
WS2 (mp-224) <0 0 1> <1 0 -1> 0.023 106.6
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.023 106.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.024 66.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.024 152.5
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.024 209.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.026 95.3
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.026 216.7
GaN (mp-804) <1 0 0> <0 1 0> 0.026 135.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.028 217.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.029 133.9
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.029 165.6
Mg (mp-153) <0 0 1> <1 0 -1> 0.031 106.6
MoS2 (mp-1434) <1 0 1> <1 0 -1> 0.034 277.0
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.034 132.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.034 133.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.035 144.3
AlN (mp-661) <1 1 0> <1 0 0> 0.036 133.9
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.037 171.6
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.037 144.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.038 19.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.038 19.1
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.038 132.5
Cu (mp-30) <1 1 0> <1 0 -1> 0.039 149.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.040 202.0
GaSe (mp-1943) <0 0 1> <1 0 1> 0.040 115.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.041 144.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.042 76.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.042 200.8
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.043 85.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.043 83.7
InAs (mp-20305) <1 1 1> <1 0 1> 0.043 259.7
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.045 202.0
Al (mp-134) <1 1 1> <0 0 1> 0.046 57.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 19 30 0 5 0
19 52 16 0 2 0
30 16 104 0 39 0
0 0 0 5 0 -6
5 2 39 0 28 0
0 0 0 -6 0 14
Compliance Tensor Sij (10-12Pa-1)
19.9 -5.3 -7.9 0 7.7 0
-5.3 22 -3.4 0 4 0
-7.9 -3.4 25.1 0 -33.7 0
0 0 0 419.8 0 170.2
7.7 4 -33.7 0 82.1 0
0 0 0 170.2 0 139.4
Shear Modulus GV
20 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
10.18
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.42 0.19 -0.63
0.19 2.23 -0.39
-0.63 -0.39 3.64
Dielectric Tensor εij (total)
7.99 -0.61 -1.52
-0.61 8.58 -0.94
-1.52 -0.94 13.44
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.76
Polycrystalline dielectric constant εpoly
(total)
10.00
Refractive Index n
1.66
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Li_sv N
Final Energy/Atom
-6.8586 eV
Corrected Energy
-27.4343 eV
-27.4343 eV = -27.4343 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34675
  • 181559
  • 181560
  • 155036
  • 155037
  • 155166

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)