Final Magnetic Moment0.133 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-2.518 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.129 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 |
Band Gap0.560 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 290.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 266.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 266.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 332.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 332.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 289.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 266.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 332.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 266.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 332.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 266.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 105.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 209.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 332.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 209.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 290.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 269.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 105.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 173.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 173.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 209.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 332.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 231.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 289.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 193.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 209.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 289.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 199.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 332.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 199.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 266.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 266.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 332.7 |
Mg (mp-153) | <0 0 1> | <1 1 -1> | 235.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 133.1 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 269.0 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 105.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 199.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 332.7 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 234.9 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 105.0 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 193.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 289.1 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 105.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 332.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 269.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 209.9 |
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 |
---|---|---|---|
MnGeO3 (mp-643577) | 0.4221 | 0.028 | 3 |
Mn2PO5 (mp-771449) | 0.3545 | 1.293 | 3 |
VSiO3 (mp-769952) | 0.4322 | 0.019 | 3 |
Fe3(SiO4)2 (mp-31859) | 0.4007 | 0.172 | 3 |
Fe19(SiO4)12 (mp-775380) | 0.3764 | 0.542 | 3 |
Li2Fe(PO4)2 (mp-762711) | 0.2592 | 0.259 | 4 |
LiMn2(PO4)2 (mp-767230) | 0.3047 | 0.007 | 4 |
LiNi2(PO4)2 (mp-767051) | 0.3041 | 0.045 | 4 |
Li2P2WO8 (mp-763511) | 0.2943 | 0.083 | 4 |
Li2Mn(PO4)2 (mp-762568) | 0.2809 | 0.042 | 4 |
CrO2 (mvc-11581) | 0.7206 | 0.351 | 2 |
VO2 (mp-777469) | 0.6994 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6774 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6581 | 0.387 | 2 |
Li6MnV3(PO4)6 (mp-764856) | 0.5327 | 0.168 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4992 | 0.077 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.5198 | 0.258 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.4896 | 0.123 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.4911 | 0.024 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.5812 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5866 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6218 | 1.367 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.2351 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5796 | 0.778 | 6 |
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-6.9489 eV |
Corrected Energy-393.3350 eV
Uncorrected energy = -361.3430 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.668 eV/atom x 6.0 atoms) = -10.0080 eV
Corrected energy = -393.3350 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)