Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density4.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + Al2O3 |
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 MauguinImma [74] |
Hall-I 2b 2 |
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) | <0 0 1> | <0 1 0> | 237.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 171.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 135.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 237.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 95.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 337.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 142.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 348.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 57.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 94.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 237.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 203.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 158.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 173.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 57.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 47.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 135.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 189.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 135.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 114.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 57.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 237.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 149.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 144.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 270.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 241.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 298.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 284.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 95.2 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 171.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 57.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 284.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 253.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 284.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 142.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 288.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 192.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 190.3 |
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 |
---|---|---|---|
NaFe5O8 (mp-764200) | 0.2572 | 0.039 | 3 |
Fe2CuO4 (mp-38090) | 0.2545 | 0.126 | 3 |
Co2TcO4 (mp-690488) | 0.2560 | 0.053 | 3 |
Fe2CuO4 (mp-33546) | 0.1893 | 0.121 | 3 |
Ga2CuO4 (mp-34783) | 0.1093 | 0.056 | 3 |
Li3Mn5FeO12 (mp-775538) | 0.3019 | 0.185 | 4 |
LiCoSnO4 (mp-761982) | 0.2980 | 0.098 | 4 |
LiNbNiO4 (mp-779181) | 0.2892 | 0.018 | 4 |
LiVSnO4 (mp-773600) | 0.3024 | 0.145 | 4 |
LiCrSnO4 (mp-774243) | 0.2809 | 0.088 | 4 |
Fe3O4 (mp-542433) | 0.3831 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.3374 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.3754 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.3617 | 0.017 | 2 |
Fe3O4 (mp-716052) | 0.3681 | 0.781 | 2 |
Li4Nb3V3(NiO8)2 (mp-771722) | 0.3779 | 0.104 | 5 |
Li4Fe3Cu3(TeO8)2 (mp-777916) | 0.3674 | 0.020 | 5 |
Li4Mn3V3(SbO8)2 (mp-776978) | 0.3739 | 0.030 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.3269 | 0.055 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3388 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6656 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6718 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6774 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6696 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6774 | 0.466 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv O |
Final Energy/Atom-6.7117 eV |
Corrected Energy-99.5825 eV
-99.5825 eV = -93.9642 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)