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-1.994 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.284 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa2O3 |
Band Gap1.219 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
Si (mp-149) | <1 0 0> | <0 1 0> | -1.491 | 328.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | -1.490 | 328.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | -1.446 | 185.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | -1.185 | 185.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | -0.740 | 164.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | -0.691 | 164.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | -0.580 | 184.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | -0.282 | 226.0 |
InP (mp-20351) | <1 0 0> | <0 1 0> | -0.269 | 349.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | -0.229 | 205.4 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | -0.224 | 301.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | -0.164 | 287.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | -0.150 | 287.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | -0.141 | 205.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | -0.141 | 201.2 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | -0.139 | 234.7 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | -0.133 | 328.7 |
C (mp-48) | <0 0 1> | <0 1 0> | -0.131 | 246.5 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | -0.052 | 293.5 |
BN (mp-984) | <1 1 1> | <1 1 1> | -0.040 | 304.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | -0.036 | 267.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | -0.034 | 318.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | -0.031 | 318.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | -0.015 | 267.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | -0.002 | 132.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 0.001 | 234.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.004 | 132.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.006 | 214.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 0.018 | 201.2 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 0.025 | 100.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 0.025 | 287.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.044 | 61.6 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.045 | 267.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.050 | 318.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.050 | 132.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.051 | 220.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.056 | 291.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.056 | 228.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.057 | 267.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 0.065 | 301.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.068 | 205.3 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.071 | 184.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.073 | 185.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 0.079 | 226.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.079 | 228.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.082 | 102.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.086 | 185.5 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.088 | 205.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 0.099 | 205.4 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 0.103 | 100.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
188 | 93 | 108 | 0 | 0 | 0 |
93 | 353 | 76 | 0 | 0 | 0 |
108 | 76 | 464 | 0 | 0 | 0 |
0 | 0 | 0 | -254 | 0 | 0 |
0 | 0 | 0 | 0 | -154 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.5 | -1.3 | 0 | 0 | 0 |
-1.5 | 3.3 | -0.2 | 0 | 0 | 0 |
-1.3 | -0.2 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | -3.9 | 0 | 0 |
0 | 0 | 0 | 0 | -6.5 | 0 |
0 | 0 | 0 | 0 | 0 | 56.9 |
Shear Modulus GV-29 GPa |
Bulk Modulus KV173 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR153 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy-6.85 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnF3 (mp-763327) | 0.3142 | 0.102 | 3 |
TiCrO3 (mp-769923) | 0.4405 | 0.191 | 3 |
LiFeF3 (mp-777362) | 0.3425 | 0.088 | 3 |
NdLuSe3 (mp-13327) | 0.4367 | 0.000 | 3 |
V(CrC)2 (mp-4253) | 0.2341 | 0.083 | 3 |
LiMn3OF5 (mp-767199) | 0.5960 | 0.071 | 4 |
LiCo3OF5 (mp-850139) | 0.6240 | 0.091 | 4 |
LiFe3OF5 (mp-764579) | 0.6189 | 0.472 | 4 |
PrMg(AgO3)2 (mvc-9234) | 0.5997 | 0.106 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.6225 | 0.088 | 4 |
As3Rh (mp-8182) | 0.5673 | 0.000 | 2 |
Al2O3 (mp-642363) | 0.2665 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.2785 | 0.030 | 2 |
P3Pd (mp-1021498) | 0.5447 | 0.058 | 2 |
Fe2O3 (mp-1078361) | 0.0969 | 0.704 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.7335 | 0.096 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7062 | 5.876 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.7342 | 0.088 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.7189 | 0.038 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6956 | 0.057 | 5 |
Explore more synthesis descriptions for materials of composition Ga2O3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d O |
Final Energy/Atom-5.7527 eV |
Corrected Energy-61.7410 eV
-61.7410 eV = -57.5273 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)