Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.388 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.162 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 |
Band Gap0.645 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
Al (mp-134) | <1 1 0> | <0 0 1> | 252.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 126.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 212.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 252.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 283.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 126.1 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 212.4 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 212.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 212.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 212.4 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 212.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 70.8 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 141.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 212.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 196.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 196.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 283.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 283.1 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 196.1 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 212.4 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 252.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 145.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 70.8 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 212.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 212.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 196.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 252.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 145.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 212.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 196.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 126.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 126.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 212.4 |
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 |
---|---|---|---|
PRhO4 (mp-28870) | 0.4647 | 0.000 | 3 |
Ni7(PO4)6 (mp-32385) | 0.4842 | 0.102 | 3 |
Na2W2O7 (mp-25800) | 0.4299 | 0.021 | 3 |
Na2Mo2O7 (mp-25774) | 0.4895 | 0.000 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4960 | 0.142 | 3 |
LiSbPO5 (mp-761687) | 0.3226 | 0.094 | 4 |
Li3Cr3(PO4)4 (mp-31640) | 0.3333 | 0.030 | 4 |
In2Cu3(PO4)4 (mp-566150) | 0.3125 | 0.004 | 4 |
Li3Ni3(PO4)4 (mp-540306) | 0.3018 | 0.163 | 4 |
Li3Fe3(PO4)4 (mp-31828) | 0.3219 | 0.070 | 4 |
Cr5O12 (mp-19575) | 0.6923 | 0.142 | 2 |
VO2 (mvc-6918) | 0.7233 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6612 | 0.281 | 2 |
Li3MnV(PO4)3 (mp-772102) | 0.4400 | 0.145 | 5 |
Li3MnV(PO4)3 (mp-779876) | 0.4021 | 0.219 | 5 |
Li3MnV(PO4)3 (mp-770205) | 0.4050 | 0.035 | 5 |
Li3MnV(PO4)3 (mp-770120) | 0.4112 | 0.045 | 5 |
ZnCuNiP2O9 (mvc-8436) | 0.4297 | 0.113 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.5472 | 0.046 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5165 | 0.331 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5385 | 0.008 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.5442 | 0.072 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5491 | 0.778 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5784 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.9165 eV |
Corrected Energy-392.2183 eV
-392.2183 eV = -359.6600 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.0851 eV (MP Advanced 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)