Final Magnetic Moment0.998 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-2.463 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.150 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + LiF |
Band Gap2.961 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
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) | <1 0 1> | <0 0 1> | 175.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 332.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 332.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 66.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 265.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 58.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 88.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 199.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 291.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 161.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 265.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 332.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 161.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 291.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 266.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 265.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 332.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 266.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 291.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 265.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 199.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 199.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 266.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 332.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 175.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 266.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 332.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 199.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 265.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 175.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 266.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 265.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 66.5 |
BN (mp-984) | <1 1 1> | <0 1 1> | 265.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 332.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 291.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 233.3 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 265.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 266.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 291.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 175.0 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 265.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 161.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 332.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 199.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 66.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 88.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 199.6 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 291.6 |
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 |
---|---|---|---|
Na5FeO4 (mp-764143) | 0.6007 | 0.000 | 3 |
Na2FeO4 (mp-775050) | 0.6081 | 0.203 | 3 |
Na5CrO4 (mp-780916) | 0.6103 | 0.162 | 3 |
Na5CoO4 (mp-776650) | 0.6058 | 0.104 | 3 |
Ca3SiO5 (mp-37657) | 0.5204 | 0.029 | 3 |
Li2MnPO5 (mp-865136) | 0.5467 | 0.272 | 4 |
Li2FePO5 (mp-861176) | 0.5674 | 0.274 | 4 |
Li2CrPO5 (mp-761451) | 0.5211 | 0.146 | 4 |
Na3WO4F (mp-565594) | 0.3916 | 0.004 | 4 |
LiCdPO4 (mp-556786) | 0.5244 | 0.000 | 4 |
Re3N4 (mp-1080201) | 0.7266 | 0.110 | 2 |
Li2CrPO4F (mp-763748) | 0.2796 | 0.175 | 5 |
Li2FePO4F (mp-763745) | 0.2127 | 0.219 | 5 |
Li2VPO4F (mp-763730) | 0.3037 | 0.053 | 5 |
Li2FePO4F (mp-763742) | 0.2973 | 0.099 | 5 |
Na2MnPO4F (mp-566286) | 0.2938 | 0.595 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.6670 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6662 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6692 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6686 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6599 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O F |
Final Energy/Atom-6.1150 eV |
Corrected Energy-479.0653 eV
Uncorrected energy = -440.2813 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -479.0653 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)