Final Magnetic Moment0.450 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 / Atom0.381 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.763 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. |
Density18.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu5Ir3 + Ir |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <0 1 0> | 193.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 308.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 308.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 257.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 154.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 143.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 308.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 205.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 236.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 143.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 193.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 205.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 143.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 308.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 205.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 308.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 118.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.8 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 106.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 193.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 308.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 308.6 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 193.3 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 193.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 308.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 308.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 205.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 308.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 205.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 308.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 289.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 154.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 193.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 257.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 236.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 257.2 |
Si (mp-149) | <1 0 0> | <1 0 1> | 118.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 205.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 193.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 308.6 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 236.3 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 236.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 308.6 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 236.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 154.3 |
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 |
---|---|---|---|
Yb4MgGe4 (mp-674347) | 0.5439 | 0.060 | 3 |
Li(YbGe)4 (mp-646071) | 0.5193 | 0.032 | 3 |
Pr2Sc3Si4 (mp-568831) | 0.5543 | 0.000 | 3 |
Hf4NbGe4 (mp-571038) | 0.5696 | 0.021 | 3 |
Ce2Sc3Si4 (mp-505512) | 0.5057 | 0.000 | 3 |
Hf5Ge4 (mp-737) | 0.5251 | 0.000 | 2 |
Ce5Rh4 (mp-680602) | 0.3617 | 0.023 | 2 |
Ce5Ir4 (mp-680536) | 0.4209 | 0.000 | 2 |
Y5Pt4 (mp-12175) | 0.4681 | 0.005 | 2 |
Yb5Ge4 (mp-21300) | 0.4832 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Ir |
Final Energy/Atom-11.4739 eV |
Corrected Energy-413.0594 eV
-413.0594 eV = -413.0594 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)