Final Magnetic Moment9.000 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-2.419 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2PO5 |
Band Gap0.546 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 328.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 196.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 328.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 224.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 328.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 143.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 328.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 89.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 262.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 157.0 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 314.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 328.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 328.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 89.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 262.5 |
C (mp-66) | <1 1 1> | <1 0 -1> | 157.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 328.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 157.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 224.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 262.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 235.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 196.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 196.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 235.5 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 157.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 314.0 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 235.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 262.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 235.5 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 235.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 235.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 328.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 314.0 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 157.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 78.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 235.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 224.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 328.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 235.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 328.2 |
GaP (mp-2490) | <1 1 1> | <1 0 -1> | 157.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 262.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 196.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 89.0 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 314.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 235.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 260.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 262.5 |
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 |
---|---|---|---|
Eu2SiO5 (mp-867966) | 0.4075 | 0.000 | 3 |
Y2SiO5 (mp-3520) | 0.3760 | 0.000 | 3 |
Er2SiO5 (mp-555983) | 0.4143 | 0.000 | 3 |
Dy2SiO5 (mp-768317) | 0.2659 | 0.000 | 3 |
Lu2SiO5 (mp-16969) | 0.3110 | 0.000 | 3 |
CdGe(BiO3)2 (mp-555027) | 0.4546 | 0.000 | 4 |
Cd2PO4F (mp-557910) | 0.4471 | 0.000 | 4 |
CdGe(BiO3)2 (mp-554740) | 0.4945 | 0.000 | 4 |
Cd2AsO4F (mp-541677) | 0.4693 | 0.000 | 4 |
Li2MnSO4F3 (mp-770642) | 0.6353 | 0.192 | 5 |
SrCaSn(PO4)2 (mvc-2825) | 0.6389 | 0.052 | 5 |
SrCaV(PO4)2 (mvc-3010) | 0.5304 | 0.027 | 5 |
SrCaNi(PO4)2 (mvc-3009) | 0.6390 | 0.033 | 5 |
SrCaMn(PO4)2 (mvc-3008) | 0.5759 | 0.014 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7460 | 0.008 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.7320 | 0.005 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P O |
Final Energy/Atom-7.6189 eV |
Corrected Energy-271.2983 eV
-271.2983 eV = -243.8057 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 13.4468 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)