Final Magnetic Moment3.000 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-2.874 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2CoO4 |
Band Gap1.994 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 346.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 259.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 317.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 163.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 346.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 141.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 244.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 141.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 346.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 317.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 173.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 115.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 86.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 86.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 28.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 202.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 317.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 202.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 259.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 202.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 259.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 202.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 259.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 163.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 230.9 |
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 |
---|---|---|---|
Li5MgTi12O24 (mp-767086) | 0.1932 | 0.021 | 4 |
Li3Co3OF7 (mp-765518) | 0.1908 | 0.042 | 4 |
Li3Co3OF7 (mp-765761) | 0.1963 | 0.042 | 4 |
Li3Ni3OF7 (mp-765792) | 0.1991 | 0.032 | 4 |
LiMg(Fe5O8)2 (mp-773699) | 0.1665 | 0.104 | 4 |
Fe3O4 (mp-650112) | 0.3100 | 0.060 | 2 |
Fe3O4 (mp-715811) | 0.3341 | 0.037 | 2 |
Fe3O4 (mp-715558) | 0.3305 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.3364 | 0.781 | 2 |
Fe3O4 (mp-31770) | 0.3316 | 0.017 | 2 |
MgAl2O4 (mp-34144) | 0.0753 | 0.024 | 3 |
MgAl2O4 (mp-531530) | 0.0834 | 0.031 | 3 |
Al2CoO4 (mp-697856) | 0.0635 | 0.284 | 3 |
Al2CoO4 (mp-705606) | 0.0704 | 0.000 | 3 |
Al2CoO4 (mp-705581) | 0.0794 | 0.098 | 3 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2054 | 0.014 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.3316 | 0.852 | 5 |
Li4Ti3Fe3(CuO8)2 (mp-763962) | 0.3107 | 0.278 | 5 |
Li4Ti3Cr3(CoO8)2 (mp-769725) | 0.3115 | 0.203 | 5 |
Li4Ti3Cr2Co3O16 (mp-770505) | 0.3312 | 0.116 | 5 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5021 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.4954 | 0.031 | 6 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.5042 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.4988 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5056 | 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-7.1183 eV |
Corrected Energy-327.0663 eV
-327.0663 eV = -298.9673 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 11.2440 eV (MP Advanced 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)