material

Li3AlN2
ID:

mp-13944
DOI:

10.17188/1189832

Tags: Trilithium aluminium 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
NM
Formation Energy / Atom
-0.975 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
2.33 g/cm3

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

Decomposes To
Stable
Band Gap
2.937 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
Ia3 [206]
Hall
-I 2b 2c 3
Point Group
m3
Crystal System
cubic

Electronic Structure

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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 90.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 157.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.005 157.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.005 128.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.006 157.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.015 181.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.018 128.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.019 157.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.019 128.2
Cu (mp-30) <1 1 1> <1 1 1> 0.038 157.0
Si (mp-149) <1 1 1> <1 1 1> 0.039 157.0
Al (mp-134) <1 1 0> <1 1 0> 0.040 256.4
Si (mp-149) <1 1 0> <1 1 0> 0.040 128.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.042 157.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.043 128.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.053 256.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.077 256.4
Mg (mp-153) <1 1 0> <1 1 0> 0.128 256.4
InP (mp-20351) <1 0 0> <1 0 0> 0.186 181.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.188 256.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.210 271.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.236 271.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.240 271.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.248 256.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.248 256.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.259 256.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.327 128.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.332 271.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.347 90.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.351 256.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.351 181.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.354 128.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.360 128.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.377 90.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.464 128.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.488 128.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.574 271.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.611 271.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.867 256.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
268 22 22 0 0 0
22 268 22 0 0 0
22 22 268 0 0 0
0 0 0 88 0 0
0 0 0 0 88 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.3 -0.3 0 0 0
-0.3 3.8 -0.3 0 0 0
-0.3 -0.3 3.8 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
102 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.13

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.60 0.00 0.00
0.00 4.60 0.00
0.00 0.00 4.60
Dielectric Tensor εij (total)
9.65 0.00 0.00
0.00 9.65 0.00
0.00 0.00 9.65
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.60
Polycrystalline dielectric constant εpoly
(total)
9.65
Refractive Index n
2.15
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3FeN2 (mp-28628) 0.6964 0.000 3
Li3GaN2 (mp-3887) 0.3372 0.000 3
Li3ScN2 (mp-542435) 0.3964 0.000 3
Li3InN2 (mp-1029562) 0.6017 0.000 3
Li3CoN2 (mp-1029492) 0.3200 0.004 3
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: Li_sv Al N
Final Energy/Atom
-5.2049 eV
Corrected Energy
-249.8330 eV
-249.8330 eV = -249.8330 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 25565
Submitted by
User remarks:
  • Trilithium aluminium nitride

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)