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-0.668 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.738 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.000 | 224.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.005 | 107.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.005 | 53.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.008 | 107.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.017 | 62.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.018 | 116.8 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.019 | 107.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.022 | 219.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.031 | 84.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.035 | 170.2 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.040 | 209.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.041 | 116.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.046 | 146.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.046 | 87.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.048 | 185.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.052 | 116.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.062 | 248.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.062 | 161.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.070 | 170.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 0.073 | 152.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.075 | 204.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.078 | 185.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.079 | 143.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.080 | 313.6 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.085 | 206.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.088 | 134.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.098 | 277.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.098 | 170.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.101 | 209.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.103 | 229.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 0.105 | 286.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.106 | 252.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.112 | 215.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.114 | 16.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.114 | 29.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.116 | 87.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.116 | 224.0 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.117 | 30.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.120 | 116.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.121 | 116.5 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 0.124 | 152.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.126 | 19.1 |
ZnTe (mp-2176) | <1 0 0> | <1 1 1> | 0.128 | 152.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.129 | 146.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.137 | 152.7 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.146 | 152.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.153 | 170.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.154 | 185.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.158 | 185.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.163 | 250.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
325 | 112 | 78 | 0 | 0 | 0 |
112 | 325 | 78 | 0 | 0 | 0 |
78 | 78 | 358 | 0 | 0 | 0 |
0 | 0 | 0 | 90 | 0 | 0 |
0 | 0 | 0 | 0 | 90 | 0 |
0 | 0 | 0 | 0 | 0 | 107 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -1.1 | -0.5 | 0 | 0 | 0 |
-1.1 | 3.6 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9.4 |
Shear Modulus GV107 GPa |
Bulk Modulus KV172 GPa |
Shear Modulus GR104 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13931 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.13932 | 0.00000 | 0.00000 |
-0.28982 | -0.28982 | 0.46451 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.61948 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.88 | 0.00 | 0.00 |
0.00 | 5.88 | 0.00 |
0.00 | 0.00 | 6.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.46 | 0.00 | -0.00 |
0.00 | 10.46 | 0.00 |
-0.00 | 0.00 | 11.65 |
Polycrystalline dielectric constant
εpoly∞
5.95
|
Polycrystalline dielectric constant
εpoly
10.86
|
Refractive Index n2.44 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -6.158 | 11.746 | 9.448 | 6.171 | |||
pack_evans_james | -6.158 | 11.746 | 1.047 | 3.393 | |||
vinet | -6.159 | 11.739 | 9.613 | 5.195 | |||
tait | -6.158 | 11.738 | 1.059 | 5.534 | |||
birch_euler | -6.158 | 11.745 | 1.184 | 0.402 | |||
pourier_tarantola | -6.160 | 11.736 | 0.182 | 2.454 | |||
birch_lagrange | -6.167 | 11.740 | 0.676 | 6.111 | |||
murnaghan | -6.157 | 11.758 | 1.022 | 3.258 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0555 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1004 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1214 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0528 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1347 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2892 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.3222 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1890 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2748 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.3041 | 0.025 | 4 |
LiBr (mp-976280) | 0.0094 | 0.000 | 2 |
LiI (mp-570935) | 0.0121 | 0.000 | 2 |
CdSe (mp-1070) | 0.0168 | 0.001 | 2 |
CdS (mp-672) | 0.0064 | 0.000 | 2 |
MgTe (mp-1039) | 0.0082 | 0.000 | 2 |
Ge (mp-1007760) | 0.0593 | 0.121 | 1 |
Si (mp-165) | 0.0681 | 0.011 | 1 |
C (mp-611426) | 0.2491 | 0.146 | 1 |
C (mp-47) | 0.0755 | 0.162 | 1 |
Ge (mp-1091415) | 0.2594 | 0.008 | 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-6.1586 eV |
Corrected Energy-25.3564 eV
Uncorrected energy = -24.6344 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -25.3564 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)