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-0.189 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.479 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. |
Density7.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGaN |
Band Gap0.509 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.002 | 283.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.002 | 72.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.003 | 103.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.003 | 126.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.004 | 145.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.004 | 206.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.006 | 94.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.008 | 164.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.009 | 232.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.015 | 164.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.022 | 273.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.029 | 145.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.031 | 18.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.032 | 206.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.034 | 232.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.035 | 25.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.036 | 72.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.036 | 31.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.036 | 283.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.038 | 164.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.055 | 221.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.059 | 94.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.060 | 232.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.081 | 127.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.085 | 77.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.086 | 200.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.087 | 232.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.096 | 154.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.097 | 273.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.098 | 164.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.099 | 283.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.102 | 36.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.103 | 145.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.104 | 164.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.116 | 51.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.121 | 51.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.124 | 164.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | 0.140 | 221.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.148 | 221.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.154 | 283.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.154 | 180.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.155 | 347.5 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.158 | 126.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.159 | 126.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.171 | 218.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.175 | 347.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.175 | 346.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.185 | 180.5 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.192 | 221.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.193 | 145.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
315 | 156 | 156 | 0 | 0 | 0 |
156 | 315 | 156 | 0 | 0 | 0 |
156 | 156 | 315 | 0 | 0 | 0 |
0 | 0 | 0 | 205 | 0 | 0 |
0 | 0 | 0 | 0 | 205 | 0 |
0 | 0 | 0 | 0 | 0 | 205 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 4.7 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 4.9 | 0 | 0 |
0 | 0 | 0 | 0 | 4.9 | 0 |
0 | 0 | 0 | 0 | 0 | 4.9 |
Shear Modulus GV155 GPa |
Bulk Modulus KV209 GPa |
Shear Modulus GR126 GPa |
Bulk Modulus KR209 GPa |
Shear Modulus GVRH140 GPa |
Bulk Modulus KVRH209 GPa |
Elastic Anisotropy1.16 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
USb (mp-519) | 0.0000 | 0.071 | 2 |
DyN (mp-1410) | 0.0000 | 0.000 | 2 |
CdTe (mp-2388) | 0.0000 | 0.170 | 2 |
NdS (mp-1748) | 0.0000 | 0.000 | 2 |
PaO (mp-2735) | 0.0000 | 0.250 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 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-5.6796 eV |
Corrected Energy-11.7201 eV
Uncorrected energy = -11.3591 eV
Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV
Corrected energy = -11.7201 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)