Final Magnetic Moment1.981 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.948 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.294 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. |
Density3.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2P2O7 + MnO2 + MnPO4 + O2 |
Band Gap0.000 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 237.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 183.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 183.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 237.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 142.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 316.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 118.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 158.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 183.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 237.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 118.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 237.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 237.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 183.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 237.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 183.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 183.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 158.4 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 142.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 237.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 237.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 316.8 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 316.8 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 237.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 183.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 158.4 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 237.2 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 237.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 183.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 79.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 316.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 183.7 |
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 |
---|---|---|---|
Cu3(P2O7)2 (mp-673105) | 0.6576 | 0.000 | 3 |
MnPO4 (mp-771363) | 0.6166 | 0.025 | 3 |
MnAsO4 (mp-566706) | 0.6688 | 0.004 | 3 |
P4W3O14 (mvc-1031) | 0.6313 | 0.315 | 3 |
Cr4(PO4)3 (mp-31658) | 0.6394 | 0.100 | 3 |
ZnFe2(PO5)2 (mvc-8998) | 0.1086 | 0.423 | 4 |
MgCo2(PO5)2 (mvc-9000) | 0.1842 | 0.177 | 4 |
MgMn2(PO5)2 (mvc-9040) | 0.1699 | 0.293 | 4 |
ZnCo2(PO5)2 (mvc-9057) | 0.1346 | 0.200 | 4 |
ZnNi2(PO5)2 (mvc-9088) | 0.1370 | 0.365 | 4 |
Li3MnV(PO4)3 (mp-780477) | 0.6366 | 0.241 | 5 |
Li3MnV(PO4)3 (mp-779239) | 0.6365 | 0.062 | 5 |
KLiTi2(PO5)2 (mp-774482) | 0.6366 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-775435) | 0.6580 | 0.148 | 5 |
LiMnPO4F (mp-762774) | 0.6466 | 0.324 | 5 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7169 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Zn P O |
Final Energy/Atom-6.5814 eV |
Corrected Energy-217.8542 eV
Uncorrected energy = -197.4422 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -217.8542 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)