material

AlN

ID:

mp-1700

DOI:

10.17188/1192282


Tags: Aluminium nitride (1/1) Aluminium nitride - 3C Aluminum nitride 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
Unknown
Formation Energy / Atom
-1.573 eV

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

Energy Above Hull / Atom
0.021 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
3.19 g/cm3

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

Decomposes To
AlN
Band Gap
3.306 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 155.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 38.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 54.8
InP (mp-20351) <1 1 0> <1 1 0> 0.001 301.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 38.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 54.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 38.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.012 54.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.015 246.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.017 219.2
Ag (mp-124) <1 0 0> <1 0 0> 0.020 155.0
GaTe (mp-542812) <1 0 0> <1 1 1> 0.021 134.2
Ag (mp-124) <1 1 0> <1 1 0> 0.022 219.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.025 274.0
AlN (mp-661) <1 0 1> <1 0 0> 0.036 213.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.037 174.4
SiC (mp-7631) <1 0 1> <1 1 0> 0.037 191.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.040 82.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.048 174.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.050 100.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.054 246.6
CdS (mp-672) <1 1 0> <1 1 0> 0.055 301.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.055 301.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.057 251.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.064 174.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.071 19.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.072 246.6
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.073 167.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.074 58.1
WS2 (mp-224) <1 1 1> <1 1 1> 0.076 234.9
Au (mp-81) <1 0 0> <1 0 0> 0.078 155.0
ZnO (mp-2133) <1 0 0> <1 1 0> 0.078 191.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.080 27.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.083 33.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.085 174.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.087 174.4
Au (mp-81) <1 1 0> <1 1 0> 0.089 219.2
C (mp-66) <1 1 0> <1 1 0> 0.092 54.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.093 251.8
AlN (mp-661) <0 0 1> <1 1 1> 0.093 33.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.096 246.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.099 251.8
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.099 201.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.105 33.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.109 329.3
BN (mp-984) <1 1 0> <1 0 0> 0.113 135.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.116 33.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.117 38.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.120 135.6
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.127 167.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 150 150 0 0 0
150 284 150 0 0 0
150 150 284 0 0 0
0 0 0 179 0 0
0 0 0 0 179 0
0 0 0 0 0 179
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.9 -1.9 0 0 0
-1.9 5.5 -1.9 0 0 0
-1.9 -1.9 5.5 0 0 0
0 0 0 5.6 0 0
0 0 0 0 5.6 0
0 0 0 0 0 5.6
Shear Modulus GV
134 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
1.26
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.49511 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.49511 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.49511
Piezoelectric Modulus ‖eijmax
0.28585 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

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
-7.4236 eV
Corrected Energy
-14.8472 eV
-14.8472 eV = -14.8472 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41545
  • 181066
  • 67780
  • 82789

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)