Final Magnetic Moment0.996 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-2.583 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + TiP2O7 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 191.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 192.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 256.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 321.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 192.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 192.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 321.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 256.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 256.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 256.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 191.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 191.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 256.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 256.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 191.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 256.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 256.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 256.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 256.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 192.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 192.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 256.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 321.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 321.1 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 191.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 321.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 321.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 191.9 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 180.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 321.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 256.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 191.9 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.2109 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2574 | 0.079 | 3 |
MnCrO4 (mp-769911) | 0.4582 | 0.073 | 3 |
Cr3AgO8 (mp-560237) | 0.4481 | 0.000 | 3 |
TiPO4 (mp-779587) | 0.3497 | 0.077 | 3 |
TiMn5(PO4)6 (mp-772326) | 0.1198 | 0.037 | 4 |
TiCr(PO4)2 (mp-770565) | 0.1228 | 0.171 | 4 |
Mn5V(PO4)6 (mp-773464) | 0.1433 | 0.038 | 4 |
LiCr2(PO4)3 (mp-31652) | 0.1366 | 0.038 | 4 |
LiFe2(PO4)3 (mp-31845) | 0.1095 | 0.323 | 4 |
Cr5O12 (mp-773920) | 0.6910 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.7355 | 0.017 | 2 |
Mo5O14 (mp-561240) | 0.7224 | 0.020 | 2 |
Mo4O11 (mp-565865) | 0.6559 | 0.025 | 2 |
V5O12 (mp-778252) | 0.6885 | 0.024 | 2 |
MnV3Cu2(PO4)6 (mp-868628) | 0.0818 | 0.029 | 5 |
Ti3Cu2Ni(PO4)6 (mp-777517) | 0.0735 | 0.046 | 5 |
Ti3FeCu2(PO4)6 (mp-776012) | 0.0690 | 0.052 | 5 |
Ti3CoCu2(PO4)6 (mp-776009) | 0.0824 | 0.059 | 5 |
V3FeCu2(PO4)6 (mp-765327) | 0.0853 | 0.039 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4643 | 0.068 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.1165 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.3990 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4308 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4124 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cu_pv P O |
Final Energy/Atom-7.3150 eV |
Corrected Energy-279.8279 eV
Uncorrected energy = -263.3399 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -279.8279 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)