Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.596 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.054 eVIn 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. |
Hermann MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.001 | 76.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.004 | 76.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.006 | 172.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.006 | 25.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.007 | 211.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.011 | 141.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.017 | 211.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.020 | 196.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 1> | 0.024 | 199.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.029 | 135.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.037 | 84.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.039 | 85.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.040 | 135.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.043 | 214.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.044 | 271.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.045 | 157.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.046 | 262.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.046 | 271.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.048 | 196.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.052 | 76.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.055 | 172.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.056 | 271.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.058 | 127.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.059 | 217.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.061 | 262.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 0.063 | 142.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.065 | 196.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.069 | 262.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.072 | 124.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.078 | 211.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.083 | 172.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.086 | 196.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.088 | 244.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.100 | 59.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.103 | 109.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.106 | 196.2 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.107 | 199.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.119 | 217.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.122 | 178.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.127 | 144.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.132 | 124.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.135 | 84.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.153 | 54.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.154 | 172.7 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.167 | 245.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.171 | 135.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.175 | 81.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.175 | 169.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.175 | 47.1 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.176 | 271.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
376 | 129 | 98 | 0 | 0 | 0 |
129 | 376 | 98 | 0 | 0 | 0 |
98 | 98 | 353 | 0 | 0 | 0 |
0 | 0 | 0 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 124 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.9 | -0.6 | 0 | 0 | 0 |
-0.9 | 3.1 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.1 |
Shear Modulus GV122 GPa |
Bulk Modulus KV195 GPa |
Shear Modulus GR121 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH122 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.28930 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.28931 | 0.00000 | 0.00000 |
-0.58006 | -0.58006 | 1.46115 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.67568 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.47 | 0.00 | 0.00 |
0.00 | 4.47 | 0.00 |
0.00 | 0.00 | 4.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.23 | 0.00 | 0.00 |
0.00 | 8.23 | 0.00 |
0.00 | 0.00 | 9.74 |
Polycrystalline dielectric constant
εpoly∞
4.54
|
Polycrystalline dielectric constant
εpoly
8.73
|
Refractive Index n2.13 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.445 | 10.638 | 10.826 | 4.792 | |||
pack_evans_james | -7.445 | 10.638 | 1.200 | 2.934 | |||
vinet | -7.446 | 10.634 | 10.969 | 4.468 | |||
tait | -7.446 | 10.631 | 1.215 | 5.052 | |||
birch_euler | -7.445 | 10.637 | 1.357 | -0.060 | |||
pourier_tarantola | -7.447 | 10.633 | 0.205 | 1.971 | |||
birch_lagrange | -7.452 | 10.636 | 0.755 | 5.708 | |||
murnaghan | -7.444 | 10.647 | 1.176 | 2.829 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.1355 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1618 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.0638 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.1275 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1574 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2216 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2532 | 0.069 | 4 |
Li4VGa3O8 (mp-772233) | 0.2862 | 0.040 | 4 |
Li2ZnSnS4 (mp-555186) | 0.2212 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2637 | 0.058 | 4 |
CuH (mp-24093) | 0.0369 | 0.062 | 2 |
MnS (mp-2562) | 0.0484 | 0.810 | 2 |
CoO (mp-561373) | 0.0330 | 0.000 | 2 |
CoO (mp-19128) | 0.0345 | 0.000 | 2 |
AgH (mp-1096804) | 0.0369 | 0.134 | 2 |
Ge (mp-1007760) | 0.1727 | 0.121 | 1 |
Si (mp-165) | 0.1794 | 0.011 | 1 |
C (mp-611426) | 0.3325 | 0.146 | 1 |
C (mp-47) | 0.1854 | 0.162 | 1 |
Ge (mp-1091415) | 0.3368 | 0.008 | 1 |
Explore more synthesis descriptions for materials of composition AlN.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al N |
Final Energy/Atom-7.4449 eV |
Corrected Energy-30.5017 eV
Uncorrected energy = -29.7797 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -30.5017 eV
|
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)