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-2.461 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.159 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 |
Band Gap1.378 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 1> | 257.6 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 241.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 95.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 128.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.4 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 257.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 95.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 128.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 128.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 257.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 241.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 240.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 95.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 240.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 240.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 235.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 286.6 |
SiC (mp-7631) | <1 1 1> | <1 0 -1> | 241.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 235.3 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 241.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 286.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 286.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 257.6 |
C (mp-66) | <1 0 0> | <1 0 1> | 128.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 95.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 128.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 286.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 286.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 95.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 191.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 142.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 128.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 128.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 191.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 286.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 95.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 240.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 286.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 286.6 |
C (mp-48) | <1 1 1> | <0 1 0> | 235.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 128.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 160.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 257.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 240.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 240.6 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 128.8 |
C (mp-48) | <1 0 1> | <1 0 1> | 257.6 |
C (mp-48) | <1 1 0> | <0 1 0> | 235.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe3P3O11 (mp-540050) | 0.5740 | 0.356 | 3 |
Ni5(P2O7)4 (mp-705436) | 0.4866 | 0.134 | 3 |
Mn5(P2O7)4 (mp-704209) | 0.6347 | 0.481 | 3 |
Co3P3O11 (mp-585210) | 0.6119 | 0.169 | 3 |
Fe3P3O11 (mp-705032) | 0.6052 | 0.356 | 3 |
Li2FeP3O10 (mp-861136) | 0.4550 | 0.170 | 4 |
Li2VP3O10 (mp-762188) | 0.4559 | 0.076 | 4 |
LiMn3(P3O10)2 (mp-763663) | 0.5112 | 0.079 | 4 |
Li2CrP3O10 (mp-774964) | 0.4984 | 0.107 | 4 |
Li2TiP3O10 (mp-757305) | 0.3701 | 0.099 | 4 |
LiV2P2H5O11 (mp-763721) | 0.6222 | 0.085 | 5 |
LiMnP2(HO4)2 (mp-778710) | 0.5649 | 0.193 | 5 |
Li2Cr3P4(HO4)4 (mp-774386) | 0.6121 | 0.030 | 5 |
LiFeP3(HO5)2 (mp-781053) | 0.6254 | 0.195 | 5 |
LiMnH4(SO5)2 (mp-771543) | 0.6189 | 0.128 | 5 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6726 | 0.000 | 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-6.8358 eV |
Corrected Energy-472.3084 eV
-472.3084 eV = -437.4934 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
|
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)