Final Magnetic Moment0.001 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-2.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMo2(PO4)3 + MoO2 + Li3PO4 |
Band Gap0.040 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 271.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 212.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 200.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 169.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 348.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 225.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 212.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 169.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 212.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 200.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 282.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 282.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 200.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 282.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 282.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 180.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 169.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 282.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 249.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 282.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 169.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 200.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 299.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 200.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 141.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 49.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 200.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 348.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 225.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 249.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.7 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 271.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 200.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 56.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 99.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 282.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 200.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 348.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 282.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 299.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 200.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 225.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 99.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 348.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 70.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 282.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 49.8 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.3277 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4149 | 0.018 | 3 |
Na2W2O7 (mp-25800) | 0.4578 | 0.021 | 3 |
NaVO3 (mp-19083) | 0.4550 | 0.000 | 3 |
Fe2PO5 (mp-24982) | 0.2617 | 0.326 | 3 |
LiNbPO5 (mp-774859) | 0.2625 | 0.101 | 4 |
LiFePO5 (mp-774462) | 0.1471 | 0.305 | 4 |
LiPWO5 (mp-763363) | 0.0923 | 0.123 | 4 |
LiCrPO5 (mp-31636) | 0.2031 | 0.056 | 4 |
FeCoPO5 (mp-630418) | 0.2864 | 0.031 | 4 |
Li4Mn5V(PO4)6 (mp-778320) | 0.4678 | 0.400 | 5 |
Li2Ti4Co(PO5)4 (mp-743607) | 0.3664 | 0.038 | 5 |
Li2Ti4Ni(PO5)4 (mp-743567) | 0.4024 | 0.075 | 5 |
Li6Ti8Ni(PO5)8 (mp-743638) | 0.3780 | 0.010 | 5 |
LiTi2Ni(PO5)2 (mp-772298) | 0.3044 | 0.075 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.4609 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.4968 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4609 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5048 | 1.367 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.4712 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv P O |
Final Energy/Atom-6.9149 eV |
Corrected Energy-247.8236 eV
Uncorrected energy = -221.2756 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -247.8236 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)