material

AlN

ID:

mp-1330

DOI:

10.17188/1189507

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

Tags: Aluminium nitride Aluminum nitride - HP Aluminium nitride - HP

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
-1.423 eV

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

Energy Above Hull / Atom
0.172 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
4.04 g/cm3

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

Decomposes To
AlN
Band Gap
4.424 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 114.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 114.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.001 200.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.001 200.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 257.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 33.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.002 46.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.005 257.6
Ge (mp-32) <1 0 0> <1 0 0> 0.007 33.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.007 149.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.007 28.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.008 28.7
Ge (mp-32) <1 1 0> <1 1 0> 0.008 46.8
Si (mp-149) <1 0 0> <1 0 0> 0.010 149.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.011 187.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.012 200.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.014 33.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.016 46.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.020 187.3
Mg (mp-153) <0 0 1> <1 1 1> 0.025 114.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.028 93.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.039 16.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.041 70.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.044 304.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.045 23.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.047 28.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.051 66.2
CdS (mp-672) <0 0 1> <1 1 1> 0.054 200.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.058 93.7
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.061 114.7
Ni (mp-23) <1 1 0> <1 1 0> 0.073 70.2
Ni (mp-23) <1 1 1> <1 1 1> 0.076 86.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.079 264.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.082 257.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.086 314.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.091 200.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.104 93.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.107 215.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.111 82.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.112 200.7
Cu (mp-30) <1 0 0> <1 0 0> 0.125 66.2
CdS (mp-672) <1 0 1> <1 1 0> 0.128 163.9
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.129 257.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.138 314.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.146 210.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.166 215.2
Al (mp-134) <1 0 0> <1 0 0> 0.170 16.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.185 99.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.188 331.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.191 46.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
428 168 168 0 0 0
168 428 168 0 0 0
168 168 428 0 0 0
0 0 0 307 0 0
0 0 0 0 307 0
0 0 0 0 0 307
Compliance Tensor Sij (10-12Pa-1)
3 -0.8 -0.8 0 0 0
-0.8 3 -0.8 0 0 0
-0.8 -0.8 3 0 0 0
0 0 0 3.3 0 0
0 0 0 0 3.3 0
0 0 0 0 0 3.3
Shear Modulus GV
236 GPa
Bulk Modulus KV
255 GPa
Shear Modulus GR
199 GPa
Bulk Modulus KR
255 GPa
Shear Modulus GVRH
217 GPa
Bulk Modulus KVRH
255 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Al
Final Energy/Atom
-7.2729 eV
Corrected Energy
-14.5458 eV
-14.5458 eV = -14.5458 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163952
  • 105522
  • 608628
  • 41358

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)