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-0.544 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density5.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc3Ga5 + ScGa3 |
Band Gap0.000 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.001 | 274.7 |
C (mp-48) | <1 0 1> | <0 1 1> | 0.023 | 219.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.025 | 257.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.025 | 223.1 |
BN (mp-984) | <1 1 1> | <1 1 1> | 0.026 | 305.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 0.027 | 164.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.028 | 154.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.038 | 137.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.055 | 274.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.057 | 223.2 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.058 | 309.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.058 | 154.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 0.058 | 326.2 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.059 | 154.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 0.060 | 291.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.064 | 154.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.064 | 137.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.067 | 171.7 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.067 | 154.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 0.067 | 291.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.067 | 309.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.070 | 85.8 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.075 | 291.8 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.078 | 154.5 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 0.081 | 326.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 0.081 | 326.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.085 | 223.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.097 | 17.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.097 | 85.8 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.100 | 171.7 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.101 | 154.5 |
Al2O3 (mp-1143) | <1 1 1> | <0 1 1> | 0.103 | 109.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.111 | 154.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.112 | 223.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 0.119 | 326.2 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.124 | 74.4 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 0.128 | 326.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 0.143 | 171.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.144 | 171.7 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.157 | 17.2 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 0.157 | 171.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.167 | 74.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.168 | 85.8 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.170 | 154.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.171 | 260.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.184 | 120.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 0.184 | 326.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.188 | 228.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 0.191 | 326.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 0.194 | 257.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
132 | 49 | 44 | 0 | 0 | 0 |
49 | 127 | 42 | 0 | 0 | 0 |
44 | 42 | 137 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -2.9 | -2.1 | 0 | 0 | 0 |
-2.9 | 9.6 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 8.6 | 0 | 0 | 0 |
0 | 0 | 0 | 18.2 | 0 | 0 |
0 | 0 | 0 | 0 | 17.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.4 |
Shear Modulus GV52 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaMg6W (mp-1098251) | 0.2732 | 0.319 | 3 |
NaMg6Mo (mp-1098241) | 0.2568 | 0.235 | 3 |
NaHfMg6 (mp-1098253) | 0.2484 | 0.153 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.7397 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6909 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6364 | 0.193 | 4 |
TiAl2 (mp-567705) | 0.2445 | 0.000 | 2 |
ZrIn2 (mp-20800) | 0.1244 | 0.000 | 2 |
TiGa2 (mp-571342) | 0.1021 | 0.000 | 2 |
MgSi2 (mp-1073578) | 0.2770 | 0.325 | 2 |
HfGa2 (mp-11440) | 0.2151 | 0.000 | 2 |
Hg (mp-975272) | 0.5938 | 0.001 | 1 |
Tl (mp-972351) | 0.6177 | 0.000 | 1 |
Hg (mp-569360) | 0.5607 | 0.001 | 1 |
W (mp-1065340) | 0.5893 | 0.491 | 1 |
Cs (mp-1012110) | 0.5803 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ga_d |
Final Energy/Atom-4.6737 eV |
Corrected Energy-28.0420 eV
-28.0420 eV = -28.0420 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)