Final Magnetic Moment5.000 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-2.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnP2O7 |
Band Gap3.856 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <1 0 1> | 227.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 280.3 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 286.5 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 286.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 206.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 180.4 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 102.0 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 284.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 210.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 240.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 227.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 227.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 210.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 300.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 300.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 300.7 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 1> | 204.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 300.7 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 227.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 210.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 300.7 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 71.2 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 253.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 300.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 240.6 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 1> | 204.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 210.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 300.7 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 227.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 0> | 286.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 240.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 180.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 109.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 206.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 227.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 240.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 227.1 |
Mg (mp-153) | <1 0 0> | <1 1 -1> | 253.2 |
Mg (mp-153) | <1 1 0> | <1 -1 1> | 204.1 |
LaF3 (mp-905) | <1 0 1> | <1 -1 0> | 286.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 227.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 240.6 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 227.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 210.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 -1> | 253.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 -1 0> | 286.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 270.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 300.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 300.7 |
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 |
---|---|---|---|
FeSiO3 (mp-650392) | 0.5355 | 0.018 | 3 |
MnSiO3 (mp-565815) | 0.5127 | 0.003 | 3 |
Sn2Ge2O7 (mp-768877) | 0.5850 | 0.039 | 3 |
Cr4Si4O13 (mp-768078) | 0.4376 | 0.074 | 3 |
MnSiO3 (mp-19528) | 0.5170 | 0.003 | 3 |
Li3Mn2(P2O7)2 (mp-850454) | 0.3228 | 0.031 | 4 |
Li3Mn2(P2O7)2 (mp-850475) | 0.3327 | 0.035 | 4 |
Li3Mn2(P2O7)2 (mp-850463) | 0.3242 | 0.033 | 4 |
Li2NiP2O7 (mp-32383) | 0.3339 | 0.024 | 4 |
Li2CoP2O7 (mp-31549) | 0.2312 | 0.036 | 4 |
Li3MnV(PO4)3 (mp-774954) | 0.5009 | 0.069 | 5 |
Li6MnV3(PO4)6 (mp-778914) | 0.5615 | 0.017 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.5342 | 0.009 | 5 |
Li3MnV(PO4)3 (mp-779368) | 0.5443 | 0.069 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.5341 | 0.072 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.7436 | 0.065 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6612 | 0.564 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7138 | 0.045 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6285 | 0.002 | 7 |
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-6.9674 eV |
Corrected Energy-360.8205 eV
-360.8205 eV = -334.4330 eV (uncorrected energy) - 19.6641 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)