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 OrderingUnknown |
Formation Energy / Atom0.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.392 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. |
Density19.96 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 236.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 278.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 278.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 236.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 289.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 315.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 167.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 236.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 289.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 278.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 289.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 236.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 278.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 157.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 236.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 236.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 289.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 315.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 334.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 334.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 222.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 236.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 289.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 157.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 289.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 222.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 278.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 278.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 278.5 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 236.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 96.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 289.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 278.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 315.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 278.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 315.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 278.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 236.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 222.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 236.3 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 289.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 111.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 157.5 |
C (mp-66) | <1 0 0> | <1 1 1> | 192.9 |
C (mp-66) | <1 1 1> | <1 1 1> | 289.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 167.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 167.1 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 315.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfCr2 (mp-819) | 0.0000 | 0.000 | 2 |
DyRh2 (mp-1388) | 0.0000 | 0.000 | 2 |
SmPt2 (mp-1127) | 0.0000 | 0.000 | 2 |
CeFe2 (mp-204) | 0.0000 | 0.000 | 2 |
YbS2 (mp-16479) | 0.0000 | 1.061 | 2 |
ScNi4Sn (mp-11808) | 0.0013 | 0.000 | 3 |
ZrInNi4 (mp-637771) | 0.0009 | 0.005 | 3 |
ScInCu4 (mp-13240) | 0.0046 | 0.000 | 3 |
YbNi4Au (mp-1024977) | 0.0002 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0015 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Os_pv Pu |
Final Energy/Atom-11.8639 eV |
Corrected Energy-71.1836 eV
-71.1836 eV = -71.1836 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)