Final Magnetic Moment0.000 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-2.393 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.182 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 |
Band Gap1.703 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 217.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 -1> | 129.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 281.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 165.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 82.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 244.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 129.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 210.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 136.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 116.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 290.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 165.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 244.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 140.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 331.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 217.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 136.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 136.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 290.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 136.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 232.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 290.1 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 259.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 207.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 163.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 163.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 136.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 136.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 331.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 290.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 82.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 165.8 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 140.6 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 244.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 163.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 124.3 |
GaP (mp-2490) | <1 1 0> | <1 1 -1> | 129.7 |
GaP (mp-2490) | <1 1 1> | <1 0 -1> | 109.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 217.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 136.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 124.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 124.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 331.5 |
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 |
---|---|---|---|
Cu4(PO4)3 (mp-673151) | 0.5084 | 0.039 | 3 |
Cu2PO4 (mp-17281) | 0.5908 | 0.002 | 3 |
Na2Ge2O5 (mp-772769) | 0.4619 | 0.032 | 3 |
Na2Si2O5 (mp-554383) | 0.5647 | 0.003 | 3 |
Cu2P3O10 (mp-26532) | 0.4272 | 0.041 | 3 |
LiCr(PO3)3 (mp-779171) | 0.4400 | 0.036 | 4 |
LiNi(PO3)3 (mp-765882) | 0.4019 | 0.030 | 4 |
LiMn(PO3)3 (mp-540438) | 0.4207 | 0.038 | 4 |
LiCoP2O7 (mp-31571) | 0.3513 | 0.114 | 4 |
LiMn(PO3)3 (mp-689990) | 0.3679 | 0.038 | 4 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.6888 | 0.004 | 5 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.6184 | 0.280 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7328 | 0.046 | 5 |
KNaMn(Si2O5)2 (mp-647442) | 0.7446 | 0.178 | 5 |
Li2CuP3(HO5)2 (mp-849277) | 0.6825 | 0.083 | 5 |
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-6.9327 eV |
Corrected Energy-330.9483 eV
Uncorrected energy = -305.0403 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -330.9483 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)