Final Magnetic Moment39.084 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom0.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.134 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. |
Density17.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu + Os |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 303.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 243.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 257.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 303.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 303.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 85.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 60.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 257.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 303.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 303.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 303.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 303.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 257.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 182.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 303.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 257.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 257.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 303.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 121.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 85.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 182.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 182.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 257.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 182.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 303.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 257.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 134.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 303.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 303.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 303.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 240.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 240.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 120.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 303.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 60.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 257.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 257.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 171.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 303.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 303.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 182.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 120.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 257.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 85.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5As3 (mp-7022) | 0.3162 | 0.044 | 2 |
Pr5Tl3 (mp-570469) | 0.3525 | 0.000 | 2 |
Pu5Ir3 (mp-2848) | 0.4220 | 0.000 | 2 |
La5Sn3 (mp-510494) | 0.4093 | 0.000 | 2 |
Ce5Sn3 (mp-637308) | 0.4446 | 0.000 | 2 |
Ta4SiTe4 (mp-28509) | 0.7251 | 0.000 | 3 |
Li(Sn3Pd)2 (mp-569331) | 0.7276 | 0.005 | 3 |
TiSnSb (mp-7126) | 0.6593 | 0.000 | 3 |
Ti5CuSb2 (mp-13020) | 0.7267 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Os_pv Pu |
Final Energy/Atom-13.0302 eV |
Corrected Energy-208.4831 eV
-208.4831 eV = -208.4831 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)