Final Magnetic Moment3.999 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-2.583 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn(PO3)4 + LiPO3 |
Band Gap1.591 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 221.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 221.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 140.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 148.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 309.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 132.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 354.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 309.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 249.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 309.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 281.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 309.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 309.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 248.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 177.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 354.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 166.4 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 263.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 309.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 309.9 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 131.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 140.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 132.8 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 124.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 132.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 177.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 221.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 117.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 309.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 221.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 309.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 309.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 221.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 221.4 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 132.8 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 354.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 211.4 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 211.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 354.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 211.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 265.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 354.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 211.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 221.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 221.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 117.2 |
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 |
---|---|---|---|
Cr6P7O24 (mp-504359) | 0.5093 | 0.021 | 3 |
Si2Sn2O7 (mp-769046) | 0.4379 | 0.086 | 3 |
Sn2Ge2O7 (mp-768877) | 0.5439 | 0.039 | 3 |
Hg2P2O7 (mp-28455) | 0.5600 | 0.000 | 3 |
Cr6P7O24 (mp-705405) | 0.5550 | 0.021 | 3 |
Li2Ti(PO3)5 (mp-684108) | 0.3143 | 0.056 | 4 |
Li2Nb(PO3)5 (mp-863410) | 0.3168 | 0.082 | 4 |
Li2Fe(PO3)5 (mp-705356) | 0.3600 | 0.037 | 4 |
Na2Mn(PO3)5 (mp-567904) | 0.1873 | 0.000 | 4 |
Li2V(PO3)5 (mp-705339) | 0.3313 | 0.034 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.5842 | 0.087 | 5 |
Na2LiMn(PO3)5 (mp-765014) | 0.5138 | 0.043 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.5130 | 0.027 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.5053 | 0.028 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.4960 | 0.028 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7064 | 0.255 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6804 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6999 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7285 | 0.000 | 6 |
NaInBP2HO9 (mp-757312) | 0.6503 | 0.013 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5916 | 0.002 | 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-7.0199 eV |
Corrected Energy-347.3476 eV
-347.3476 eV = -322.9172 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 3.3617 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)