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 OrderingNM |
Formation Energy / Atom-0.264 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2Pd + P |
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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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 0 1> | <1 1 0> | 286.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 286.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 270.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 191.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 135.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 135.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 191.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 191.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 202.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 286.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 286.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 270.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 202.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 286.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 270.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 270.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 270.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 95.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 191.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 135.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 67.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 202.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 191.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 117.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 135.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 270.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 270.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 286.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 286.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 286.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 135.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 95.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 270.4 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 286.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 67.6 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 95.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 135.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 286.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 270.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 67.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 95.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 191.2 |
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 |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3833 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.4530 | 0.000 | 3 |
Zn(SnO2)2 (mvc-6532) | 0.4612 | 0.124 | 3 |
Mg(SnO2)2 (mvc-6497) | 0.4664 | 0.109 | 3 |
Co2(GeS)3 (mp-2956) | 0.4311 | 0.000 | 3 |
Li2VSi3O8 (mp-767616) | 0.5796 | 0.092 | 4 |
LiCrSiO4 (mp-765908) | 0.5892 | 0.054 | 4 |
LiFeSbO4 (mp-771926) | 0.5945 | 0.002 | 4 |
LiVSiO4 (mp-761613) | 0.5985 | 0.069 | 4 |
CuAsPtS2 (mp-1078511) | 0.5989 | 0.000 | 4 |
As3Rh (mp-8182) | 0.2563 | 0.000 | 2 |
NiP3 (mp-2301) | 0.1956 | 0.000 | 2 |
P3Rh (mp-1357) | 0.2011 | 0.000 | 2 |
P3Ir (mp-13853) | 0.2167 | 0.000 | 2 |
CoP3 (mp-1944) | 0.2645 | 0.000 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.7286 | 0.892 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7370 | 0.089 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.7412 | 0.079 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.7367 | 0.263 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.7356 | 0.034 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Pd |
Final Energy/Atom-5.6189 eV |
Corrected Energy-89.9026 eV
-89.9026 eV = -89.9026 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)