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-0.315 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.354 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. |
Density3.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaN |
Band Gap1.371 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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.
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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] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.000 | 115.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.000 | 274.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.000 | 99.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.000 | 249.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.001 | 124.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.002 | 174.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.002 | 115.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.003 | 174.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.003 | 174.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.003 | 258.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.004 | 220.3 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.005 | 106.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.005 | 86.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.006 | 62.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.008 | 174.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.008 | 274.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.009 | 124.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.011 | 172.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 0.011 | 308.4 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.011 | 274.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.017 | 124.6 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.019 | 258.9 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.020 | 323.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.021 | 43.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.021 | 169.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.022 | 49.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.023 | 86.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.024 | 176.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.025 | 124.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.025 | 124.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.027 | 74.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.028 | 199.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.029 | 199.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.032 | 249.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.035 | 115.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.035 | 224.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.036 | 115.7 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.039 | 224.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.040 | 249.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.041 | 185.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.041 | 274.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.046 | 132.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.053 | 199.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.055 | 8.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.056 | 274.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.057 | 129.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.059 | 129.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.061 | 224.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.063 | 220.3 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.067 | 43.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
302 | 130 | 0 | 0 | 0 | 0 |
130 | 302 | 0 | 0 | 0 | 0 |
0 | 0 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | -1 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -1.7 | -0.1 | 0 | 0 | 0 |
-1.7 | 4.1 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 225.9 | 0 | 0 | 0 |
0 | 0 | 0 | -1321.4 | 0 | 0 |
0 | 0 | 0 | 0 | -1321.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV97 GPa |
Shear Modulus GR-2 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy-96.97 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B3C10N3 (mp-642462) | 0.1196 | 0.587 | 3 |
C3N (mp-1014296) | 0.1786 | 0.304 | 2 |
BN (mp-629015) | 0.0754 | 0.004 | 2 |
BN (mp-685145) | 0.2134 | 0.006 | 2 |
BN (mp-7991) | 0.1544 | 0.000 | 2 |
BN (mp-604884) | 0.0556 | 0.004 | 2 |
C (mp-568286) | 0.2438 | 0.006 | 1 |
C (mp-48) | 0.1848 | 0.006 | 1 |
C (mp-568363) | 0.2474 | 0.006 | 1 |
C (mp-937760) | 0.2264 | 0.004 | 1 |
C (mp-1018088) | 0.2521 | 1.304 | 1 |
Explore more synthesis descriptions for materials of composition GaN.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d N |
Final Energy/Atom-5.8051 eV |
Corrected Energy-23.2202 eV
-23.2202 eV = -23.2202 eV (uncorrected energy)
|
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)