Final Magnetic Moment20.998 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-2.469 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(PO3)2 + MnPO4 |
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 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 294.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 196.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 264.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 176.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 196.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 88.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 151.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 151.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 88.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 151.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 88.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 264.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 88.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 303.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 294.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 264.4 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 227.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 264.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 294.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 196.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 227.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 75.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 264.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 227.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 75.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 75.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 227.3 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 98.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 -1> | 196.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 263.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 264.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 264.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 264.4 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 227.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 156.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 303.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 227.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 -1> | 196.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 227.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 227.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 227.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 258.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 227.3 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 258.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 227.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 227.3 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 264.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 264.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 264.4 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.4842 | 0.031 | 3 |
Cr6P7O24 (mp-504359) | 0.4838 | 0.021 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4556 | 0.034 | 3 |
Mn4P7O24 (mp-540414) | 0.4237 | 0.016 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.2613 | 0.038 | 3 |
Li3V2P5O18 (mp-697772) | 0.3364 | 0.092 | 4 |
Li2V(PO3)4 (mp-697754) | 0.4013 | 0.028 | 4 |
LiFeP2O7 (mp-767795) | 0.3742 | 0.045 | 4 |
Li3Cr2P5O18 (mp-540364) | 0.3748 | 0.092 | 4 |
Li2CrP4O13 (mp-31739) | 0.3689 | 0.056 | 4 |
Li4MnV3(P2O7)4 (mp-766112) | 0.4771 | 0.008 | 5 |
LiMnV(P2O7)2 (mp-764488) | 0.4883 | 0.007 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.4510 | 0.003 | 5 |
LiMnV(P2O7)2 (mp-766110) | 0.4878 | 0.007 | 5 |
LiMnV(P2O7)2 (mp-764622) | 0.4885 | 0.005 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5477 | 0.009 | 6 |
LiMnVP2(O4F)2 (mp-778336) | 0.5216 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.5291 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.5371 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.5476 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6692 | 0.002 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7440 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P O |
Final Energy/Atom-7.4169 eV |
Corrected Energy-537.2241 eV
-537.2241 eV = -489.5148 eV (uncorrected energy) - 30.9008 eV (MP Anion Correction) - 16.8085 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)