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-2.817 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5(PO5)4 + TiO2 + Zn3(PO4)2 |
Band Gap2.400 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 186.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 241.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 241.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 241.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 120.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 241.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 241.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 161.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 241.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 186.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 241.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 186.9 |
C (mp-66) | <1 1 0> | <0 1 1> | 144.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 241.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 186.9 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 186.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 241.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 241.6 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 240.3 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 240.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 241.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 161.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 186.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 241.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 186.9 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 186.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 241.6 |
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) | 0.7236 | 0.000 | 3 |
MnPO4 (mp-771363) | 0.6416 | 0.025 | 3 |
Ca(SeO3)2 (mp-772779) | 0.7424 | 0.034 | 3 |
Ge2SbO6 (mvc-8163) | 0.7409 | 0.143 | 3 |
V2P2O7 (mp-776066) | 0.7237 | 0.130 | 3 |
Li3Mn2(PO4)3 (mp-31993) | 0.5224 | 0.028 | 4 |
MgTi2(PO5)2 (mvc-8553) | 0.3731 | 0.133 | 4 |
ZnSn2(PO5)2 (mvc-8644) | 0.5247 | 0.162 | 4 |
MgV2(PO5)2 (mvc-8885) | 0.5351 | 0.056 | 4 |
V2Zn(PO5)2 (mvc-8904) | 0.4336 | 0.069 | 4 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.7051 | 0.043 | 5 |
CsMn2V2ClO7 (mp-566592) | 0.6950 | 0.003 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.6965 | 0.000 | 5 |
SrVZnP2O9 (mp-555402) | 0.6654 | 0.007 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.7007 | 0.033 | 5 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7279 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn P O |
Final Energy/Atom-7.5057 eV |
Corrected Energy-238.9124 eV
Uncorrected energy = -225.1724 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -238.9124 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)