Final Magnetic Moment1.999 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-2.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 |
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/m [11] |
Hall-P 2yb |
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 1 1> | <1 1 0> | 291.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 231.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 244.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 231.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 104.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 291.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 231.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 244.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 168.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 291.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 308.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 209.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 295.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 209.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 336.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 231.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 280.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 104.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 231.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 255.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 336.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 295.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 209.1 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 255.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 104.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 280.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 295.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 295.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 280.7 |
C (mp-66) | <1 0 0> | <1 0 -1> | 255.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 255.6 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 291.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 255.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 170.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 291.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 168.4 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 244.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 280.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 104.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 280.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 236.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 236.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 295.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 280.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 104.6 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 255.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 231.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 280.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 154.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 244.4 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.4446 | 0.007 | 3 |
Mn6P7O24 (mp-504168) | 0.3550 | 0.003 | 3 |
Cr6P7O24 (mp-504359) | 0.4314 | 0.021 | 3 |
Ni6P7O24 (mp-705425) | 0.3640 | 0.009 | 3 |
Cr6P7O24 (mp-705405) | 0.4384 | 0.021 | 3 |
LiTiP2O7 (mp-753627) | 0.4142 | 0.084 | 4 |
LiVP2O7 (mp-763562) | 0.3266 | 0.028 | 4 |
LiMn(PO3)3 (mp-781498) | 0.3849 | 0.051 | 4 |
LiFeP2O7 (mp-31849) | 0.3473 | 0.021 | 4 |
Li2Cd(PO3)4 (mp-559715) | 0.4377 | 0.007 | 4 |
Cr19O48 (mp-850874) | 0.7415 | 0.167 | 2 |
Li2MnV(PO4)3 (mp-771372) | 0.4379 | 0.240 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.4702 | 0.039 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4310 | 0.130 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.4734 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.4570 | 0.030 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5364 | 0.186 | 6 |
LiMnVP2(O4F)2 (mp-778336) | 0.5214 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.5085 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.5184 | 0.108 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.5318 | 0.072 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6746 | 0.068 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7368 | 0.071 | 7 |
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-6.9691 eV |
Corrected Energy-333.0262 eV
-333.0262 eV = -306.6387 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 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)