material

Li3N

ID:

mp-2251

DOI:

10.17188/1198751


Tags: Trilithium nitride Trilithium nitride - alpha Lithium nitride

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
-0.460 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
1.29 g/cm3

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

Decomposes To
Stable
Band Gap
0.984 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 103.9
InP (mp-20351) <1 1 1> <0 0 1> 0.001 184.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 219.3
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.003 91.5
CdS (mp-672) <0 0 1> <0 0 1> 0.005 46.2
CdS (mp-672) <1 0 1> <1 1 0> 0.007 98.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.007 184.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.010 227.1
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.015 227.1
Al (mp-134) <1 1 0> <1 0 0> 0.016 255.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.017 54.9
LiF (mp-1138) <1 1 1> <1 0 1> 0.019 201.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.027 80.8
Te2W (mp-22693) <1 0 0> <1 1 0> 0.031 98.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.033 255.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.034 46.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.035 311.6
Cu (mp-30) <1 0 0> <0 0 1> 0.036 92.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.037 98.4
Mg (mp-153) <1 1 1> <0 0 1> 0.041 242.4
AlN (mp-661) <1 1 0> <1 0 1> 0.045 54.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.048 156.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.048 173.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.050 46.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.051 227.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.052 184.7
Mg (mp-153) <0 0 1> <0 0 1> 0.052 34.6
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.053 135.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.054 311.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.055 127.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.057 255.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.057 115.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.059 46.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.060 172.1
BN (mp-984) <1 0 0> <1 1 0> 0.060 98.4
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.061 196.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.062 173.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.063 156.2
Te2W (mp-22693) <1 1 0> <1 0 0> 0.064 113.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.067 156.2
Ni (mp-23) <1 1 0> <1 1 1> 0.068 190.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.068 127.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.069 219.6
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.071 245.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.071 92.3
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.072 237.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.073 173.1
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.075 217.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.076 46.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.077 173.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 28 7 0 0 0
28 123 7 0 0 0
7 7 137 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
8.6 -1.9 -0.3 0 0 0
-1.9 8.6 -0.3 0 0 0
-0.3 -0.3 7.3 0 0 0
0 0 0 57.3 0 0
0 0 0 0 57.3 0
0 0 0 0 0 21
Shear Modulus GV
39 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
1.74
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.16 0.00 0.00
0.00 6.16 -0.00
-0.00 -0.00 5.68
Dielectric Tensor εij (total)
12.58 0.00 0.00
0.00 12.58 0.00
0.00 0.00 6.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.00
Polycrystalline dielectric constant εpoly
(total)
10.69
Refractive Index n
2.45
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Li_sv N
Final Energy/Atom
-3.8798 eV
Corrected Energy
-15.5190 eV
-15.5190 eV = -15.5190 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 156896
  • 642176
  • 156898
  • 156900
  • 156902
  • 660252
  • 642177
  • 34280
  • 34780
  • 76944
  • 168788
  • 642174
  • 173175
  • 156888
  • 156890
  • 34779
  • 156892
  • 34781
  • 156894
  • 166015

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)