Final Magnetic Moment1.000 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-2.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Mn2P2O7 + LiF |
Band Gap3.995 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 MauguinCc [9] |
HallC 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> | <1 0 0> | 119.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 134.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 238.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 134.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 238.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 134.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 240.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 240.6 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 196.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 240.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 240.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 134.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 134.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 134.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 238.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 134.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 134.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 240.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 134.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 238.5 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 160.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 240.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 240.6 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 186.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 238.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 -1> | 134.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 160.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 152.7 |
Ge (mp-32) | <1 0 0> | <1 0 -1> | 134.1 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 238.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 160.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 160.4 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 160.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 186.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 -1> | 134.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 80.2 |
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 |
---|---|---|---|
Li9V14O35 (mp-850769) | 0.6589 | 0.049 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.7010 | 0.019 | 3 |
Cr2PO5 (mp-770913) | 0.6624 | 0.049 | 3 |
Na2Ge2O5 (mp-780053) | 0.5793 | 0.020 | 3 |
Na9V14O35 (mp-578824) | 0.6534 | 0.000 | 3 |
Li2NiP2O7 (mp-764152) | 0.4872 | 0.189 | 4 |
Li5VP3O11 (mp-761355) | 0.3865 | 0.233 | 4 |
Li5MnP3O11 (mp-761571) | 0.4038 | 0.284 | 4 |
Li5FeP3O11 (mp-761453) | 0.3994 | 0.129 | 4 |
Li5NiP3O11 (mp-861091) | 0.4025 | 0.074 | 4 |
Li7FeP4O14F (mp-762690) | 0.1019 | 0.126 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6266 | 0.074 | 5 |
Nd6Al7Si5N3O25 (mp-42036) | 0.7247 | 0.036 | 5 |
CuAg7As4ClO14 (mp-653450) | 0.5593 | 0.015 | 5 |
KCu7TeS5ClO24 (mp-653840) | 0.7244 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O F |
Final Energy/Atom-6.4289 eV |
Corrected Energy-370.1885 eV
-370.1885 eV = -347.1627 eV (uncorrected energy) - 19.6641 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)