Final Magnetic Moment9.997 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.612 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn(PO3)3 + Mn(PO3)2 |
Band Gap4.214 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 251.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 329.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 277.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 329.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 235.3 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 114.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 329.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 243.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 235.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 160.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 141.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 121.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 277.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 188.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 141.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 235.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 235.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 277.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 235.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 144.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 235.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 251.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 243.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 243.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 208.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 121.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 277.6 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 229.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 329.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 235.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 114.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 188.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 329.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 251.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 188.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 235.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 94.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 208.2 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 277.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 229.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3(P2O7)2 (mp-772322) | 0.5082 | 0.017 | 3 |
V2(PO4)3 (mvc-15019) | 0.4962 | 0.132 | 3 |
In4(P2O7)3 (mp-558065) | 0.4585 | 0.006 | 3 |
Co2P3O10 (mp-25658) | 0.4848 | 0.024 | 3 |
Fe2P3O10 (mp-540498) | 0.4929 | 0.039 | 3 |
LiMn(PO3)4 (mp-769533) | 0.3171 | 0.056 | 4 |
LiV2(PO3)5 (mp-763586) | 0.4461 | 0.059 | 4 |
LiCo2(PO3)5 (mp-699346) | 0.3848 | 0.038 | 4 |
LiTi(PO3)4 (mp-765102) | 0.4436 | 0.070 | 4 |
Li2Fe(PO3)4 (mp-540149) | 0.4591 | 0.010 | 4 |
LiVP2HO7 (mp-767683) | 0.5911 | 0.058 | 5 |
LiMnP2HO7 (mp-773554) | 0.5538 | 0.036 | 5 |
MnFeCo(PO4)3 (mp-764383) | 0.5942 | 0.023 | 5 |
LiFeP2HO7 (mp-781683) | 0.5504 | 0.028 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.5948 | 0.030 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7185 | 0.084 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7266 | 0.002 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6806 | 0.013 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6598 | 0.000 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6381 | 0.083 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv O P Mn_pv |
Final Energy/Atom-7.2821 eV |
Corrected Energy-362.7701 eV
-362.7701 eV = -334.9780 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 6.7234 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)