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-2.198 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.876 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 242.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 121.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 171.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 121.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 242.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 121.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 121.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 171.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 121.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 121.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 171.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 171.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 171.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 171.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 121.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 171.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 121.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 242.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 121.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 171.1 |
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 |
---|---|---|---|
Cr3(FeO6)2 (mp-773796) | 0.7137 | 0.493 | 3 |
Cr3(CuO6)2 (mp-773346) | 0.6880 | 0.092 | 3 |
Mn2V3O12 (mp-850239) | 0.7091 | 0.136 | 3 |
Cr3(CuO6)2 (mp-764630) | 0.7013 | 0.077 | 3 |
Cr3(NiO6)2 (mp-776703) | 0.6954 | 0.113 | 3 |
K2Ti2(PO4)3 (mp-6696) | 0.4417 | 0.006 | 4 |
Cs2Co2(MoO4)3 (mp-622214) | 0.3751 | 0.036 | 4 |
K2Be3Zn2F12 (mp-6372) | 0.5967 | 0.009 | 4 |
K2Mg2Be3F12 (mp-13613) | 0.4948 | 0.000 | 4 |
KTaGeO5 (mp-14377) | 0.6569 | 0.000 | 4 |
Cr5O12 (mp-773920) | 0.7257 | 0.000 | 2 |
K2TiAl(PO4)3 (mp-677733) | 0.4333 | 0.000 | 5 |
K4Ti3Ni(PO4)6 (mp-698691) | 0.4901 | 0.014 | 5 |
K4Ti3Co(PO4)6 (mp-706228) | 0.5184 | 0.003 | 5 |
Na2TiFe(PO4)3 (mp-699888) | 0.4641 | 0.203 | 5 |
K2TiCr(PO4)3 (mp-706337) | 0.4722 | 0.012 | 5 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.7004 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mg_pv Tl_d Mo_pv O |
Final Energy/Atom-6.4507 eV |
Corrected Energy-561.6539 eV
Uncorrected energy = -490.2539 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-3.202 eV/atom x 12.0 atoms) = -38.4240 eV
Corrected energy = -561.6539 eV
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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)