Final Magnetic Moment0.250 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 / Atom0.293 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.471 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. |
Density14.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu5Rh3 + PuRh3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 303.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 101.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 253.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 303.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 214.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 151.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 107.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 236.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 201.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 50.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 107.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 112.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 147.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 151.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 214.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 202.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 253.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 236.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 214.0 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 225.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 202.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 118.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 253.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 253.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 253.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 303.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 253.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 107.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 303.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 147.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 303.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 253.1 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 147.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 303.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 214.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 147.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 253.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 202.5 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 225.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 253.1 |
C (mp-48) | <1 0 0> | <1 1 1> | 155.4 |
C (mp-48) | <1 0 1> | <1 0 1> | 118.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 1> | 155.4 |
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 |
---|---|---|---|
Ce7(GePd2)2 (mp-683992) | 0.5470 | 0.190 | 3 |
BiPd2Pb (mp-30461) | 0.5970 | 0.002 | 3 |
BiPd2Pb (mp-568476) | 0.6069 | 0.000 | 3 |
Zr2Nb3Ge4 (mp-540755) | 0.6042 | 0.082 | 3 |
Eu(CuSn)2 (mp-1069357) | 0.5953 | 0.000 | 3 |
AgTe (mp-568761) | 0.6061 | 0.000 | 2 |
MgSi (mp-1073735) | 0.5891 | 0.203 | 2 |
Mg3Si4 (mp-1075025) | 0.5642 | 0.221 | 2 |
Mg3Si4 (mp-1075263) | 0.6055 | 0.198 | 2 |
Mg3Si4 (mp-1075397) | 0.5520 | 0.334 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Rh_pv |
Final Energy/Atom-10.8956 eV |
Corrected Energy-392.2398 eV
-392.2398 eV = -392.2398 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)