Final Magnetic Moment4.999 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-2.139 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3O4 + Al2CoO4 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 332.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 202.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 235.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 332.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 270.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 117.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 190.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 96.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 151.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 176.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 311.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 336.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 95.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 135.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 47.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 190.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 276.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 47.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 58.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 227.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 237.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 270.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 47.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 58.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 285.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 270.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 190.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 47.5 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 58.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 117.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 176.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 176.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 332.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 235.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 237.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiScVO4 (mp-850117) | 0.1412 | 0.036 | 4 |
LiAlVO4 (mp-769644) | 0.1366 | 0.034 | 4 |
LiNbVO4 (mp-853154) | 0.1516 | 0.051 | 4 |
LiNbNiO4 (mp-772247) | 0.1572 | 0.067 | 4 |
LiNbCrO4 (mp-775081) | 0.1464 | 0.081 | 4 |
Sn3N4 (mp-16031) | 0.3033 | 0.000 | 2 |
In3S4 (mp-556597) | 0.2997 | 0.042 | 2 |
Hf3N4 (mp-755988) | 0.3160 | 0.016 | 2 |
Ge3N4 (mp-476) | 0.3118 | 0.109 | 2 |
Ni3S4 (mp-1050) | 0.3073 | 0.000 | 2 |
MgMn2O4 (mvc-6916) | 0.1366 | 0.047 | 3 |
Mn2NiO4 (mp-36843) | 0.1720 | 0.012 | 3 |
Mn2SnO4 (mp-36884) | 0.1629 | 0.000 | 3 |
VZn2O4 (mp-705785) | 0.1637 | 0.019 | 3 |
Fe(CoO2)2 (mp-767034) | 0.1793 | 0.179 | 3 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2988 | 0.014 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3170 | 0.078 | 5 |
Li4Mn2Cr3Co3O16 (mp-763115) | 0.2964 | 0.150 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.2797 | 0.881 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3290 | 0.197 | 5 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5150 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.5016 | 0.031 | 6 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.5090 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5138 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5185 | 0.032 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Al Co O |
Final Energy/Atom-6.5958 eV |
Corrected Energy-105.4556 eV
-105.4556 eV = -92.3412 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)