Final Magnetic Moment0.005 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-0.504 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.001 | 183.5 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.005 | 314.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.012 | 26.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.013 | 183.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.016 | 340.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.019 | 78.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.021 | 236.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.034 | 183.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.035 | 183.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.039 | 209.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.040 | 209.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.041 | 140.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.047 | 183.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.047 | 26.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.048 | 26.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.051 | 340.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.055 | 104.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.063 | 314.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.063 | 262.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.066 | 157.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.076 | 157.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.078 | 52.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.108 | 183.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.125 | 209.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.143 | 209.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.146 | 104.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.162 | 236.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.163 | 157.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.172 | 340.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.173 | 78.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.185 | 209.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.186 | 262.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.188 | 209.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.193 | 209.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.209 | 140.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.209 | 236.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.213 | 314.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.230 | 314.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.234 | 209.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.236 | 288.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.245 | 104.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.246 | 104.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.252 | 183.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.267 | 314.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.277 | 262.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.293 | 142.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.317 | 104.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.318 | 288.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.342 | 314.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.344 | 78.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 44 | 50 | -3 | 0 | 0 |
44 | 165 | 50 | 3 | 0 | 0 |
50 | 50 | 174 | 0 | 0 | 0 |
-3 | 3 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | -3 |
0 | 0 | 0 | 0 | -3 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -1.4 | -1.6 | 0.4 | 0 | 0 |
-1.4 | 6.9 | -1.6 | -0.4 | 0 | 0 |
-1.6 | -1.6 | 6.7 | 0 | 0 | 0 |
0.4 | -0.4 | 0 | 14.8 | 0 | 0 |
0 | 0 | 0 | 0 | 14.8 | 0.8 |
0 | 0 | 0 | 0 | 0.8 | 16.6 |
Shear Modulus GV63 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbAl2Cu (mp-977428) | 0.3391 | 0.000 | 3 |
Gd3Al7Ag2 (mp-637182) | 0.3333 | 0.000 | 3 |
Ca3Al7Cu2 (mp-10876) | 0.1300 | 0.000 | 3 |
CaMg2Ni9 (mp-12695) | 0.5049 | 0.003 | 3 |
Ca3Al7Ag2 (mp-11430) | 0.3587 | 0.000 | 3 |
HoFe3 (mp-30634) | 0.3231 | 0.000 | 2 |
ErFe3 (mp-569783) | 0.3130 | 0.000 | 2 |
TbFe3 (mp-2584) | 0.3138 | 0.000 | 2 |
Be3Nb (mp-11273) | 0.2180 | 0.000 | 2 |
YbCo3 (mp-1095601) | 0.3569 | 0.006 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al Cu_pv |
Final Energy/Atom-4.9888 eV |
Corrected Energy-59.8655 eV
-59.8655 eV = -59.8655 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)