Final Magnetic Moment0.305 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.219 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. |
Density10.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUGa3 + U |
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 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 100.5 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 201.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 201.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 201.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 201.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 201.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 282.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 201.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 282.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 86.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 282.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 100.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 223.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 211.9 |
BN (mp-984) | <1 1 0> | <0 1 1> | 100.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 260.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 260.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 201.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 260.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 100.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 86.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 141.3 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 260.6 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 260.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 86.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 260.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 1 1> | 201.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 173.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 211.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 86.9 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 201.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 265.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 211.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 211.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 211.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 211.9 |
Si (mp-149) | <1 1 1> | <0 1 1> | 100.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 211.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 201.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 132.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 201.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 282.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 282.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 214.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce7(GePd2)2 (mp-683992) | 0.5908 | 0.190 | 3 |
Sc3(ReSi2)2 (mp-31027) | 0.6113 | 0.000 | 3 |
Al2Fe3Si4 (mp-29111) | 0.6172 | 0.010 | 3 |
Ce2CdCu2 (mp-1078672) | 0.5758 | 0.010 | 3 |
Mg3Ga7Co2 (mp-571626) | 0.6300 | 0.000 | 3 |
Ba3Pb5 (mp-630923) | 0.2348 | 0.000 | 2 |
Sr3Sn5 (mp-18192) | 0.2892 | 0.000 | 2 |
Ba3Sn5 (mp-18636) | 0.3807 | 0.000 | 2 |
Tm3Ga5 (mp-30677) | 0.4409 | 0.000 | 2 |
Pu3Pd5 (mp-582399) | 0.4610 | 0.704 | 2 |
Si (mp-1079649) | 0.7247 | 0.426 | 1 |
Ge (mp-1079020) | 0.7225 | 0.308 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Ga_d |
Final Energy/Atom-6.1076 eV |
Corrected Energy-97.7216 eV
-97.7216 eV = -97.7216 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)