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-2.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.274 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(PO3)3 + 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 MauguinP42/nnm [134] |
HallP 4n 2 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 1> | 245.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 122.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 260.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 245.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 245.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 86.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 122.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 150.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 260.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 245.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 122.8 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 260.3 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 245.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 86.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 86.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 260.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 173.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 173.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 86.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 260.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 150.5 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 122.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 260.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 260.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 260.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 245.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 86.8 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 122.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 122.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 86.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 122.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 260.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 245.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 173.5 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 245.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 86.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 260.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 150.5 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 260.8 |
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 |
---|---|---|---|
SrTcN3 (mp-989627) | 0.7294 | 0.000 | 3 |
CaGeO3 (mp-776086) | 0.7260 | 0.021 | 3 |
CaSiO3 (mp-4428) | 0.6875 | 0.023 | 3 |
Li2Sn(PO3)4 (mp-26855) | 0.4851 | 0.044 | 4 |
Li2Mn(PO3)4 (mp-540045) | 0.5361 | 0.042 | 4 |
Na2Sr(PO3)4 (mp-540951) | 0.4579 | 0.000 | 4 |
Na2Ca(PO3)4 (mp-541522) | 0.4791 | 0.001 | 4 |
LiSn(PO3)4 (mp-26856) | 0.1391 | 0.084 | 4 |
Cu3As2H2PbO10 (mp-721072) | 0.7200 | 0.041 | 5 |
Yb2Be2Si2NiO10 (mp-19700) | 0.6744 | 0.022 | 5 |
BaSr2Mn2(Si2O7)2 (mp-19122) | 0.5626 | 0.005 | 5 |
BaNaEu(SiO3)3 (mp-1019735) | 0.6768 | 0.000 | 5 |
BaNaNd(SiO3)3 (mp-13791) | 0.6695 | 0.002 | 5 |
Na3SrLaZnSi6O17 (mp-13726) | 0.5972 | 0.000 | 6 |
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-6.8539 eV |
Corrected Energy-533.1262 eV
Uncorrected energy = -493.4782 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -533.1262 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)