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-2.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O3 + SbPO4 + Li3PO4 + H2O |
Band Gap2.556 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 321.8 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 186.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 80.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 291.0 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 186.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 276.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 312.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 133.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 208.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 133.6 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 262.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 223.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 245.5 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 120.1 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 210.3 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 208.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 223.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 221.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 184.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 249.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 124.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 133.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 208.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 133.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 268.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 210.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 337.6 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 262.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 133.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 223.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 178.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 180.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 310.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 281.6 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 291.4 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 166.5 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 208.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 312.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 266.0 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 291.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 66.8 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 179.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 266.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 254.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 310.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 166.5 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 210.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 122.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 200.5 |
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 |
---|---|---|---|
Cr2PO5 (mp-770913) | 0.6446 | 0.049 | 3 |
Cr4P2O9 (mp-773396) | 0.6567 | 0.059 | 3 |
Mn7(PO4)6 (mp-770696) | 0.6552 | 0.010 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5806 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5767 | 0.007 | 3 |
LiNiPO4 (mp-766639) | 0.4674 | 0.089 | 4 |
Li2V5(PO4)4 (mp-763552) | 0.5366 | 0.064 | 4 |
Li3Sb3(PO4)4 (mp-758651) | 0.5425 | 0.064 | 4 |
ZnSn3P3O13 (mvc-10315) | 0.5292 | 0.161 | 4 |
Li2Ni5(PO4)4 (mp-540465) | 0.5543 | 0.055 | 4 |
LiVPHO5 (mp-767213) | 0.4207 | 0.000 | 5 |
LiFePHO5 (mp-771864) | 0.4744 | 0.000 | 5 |
Li4V2P4H3O16 (mp-765418) | 0.4818 | 0.027 | 5 |
LiSnPHO5 (mp-753239) | 0.4635 | 0.049 | 5 |
LiMnPHO5 (mp-769993) | 0.4471 | 0.000 | 5 |
Li2MnVP2(HO5)2 (mp-777228) | 0.4124 | 0.029 | 6 |
Li2MnVP2(HO5)2 (mp-849523) | 0.4148 | 0.029 | 6 |
Li2MnVP2(HO5)2 (mp-777212) | 0.4089 | 0.030 | 6 |
Li2MnVP2(HO5)2 (mp-849530) | 0.3578 | 0.026 | 6 |
Li2MnVP2(HO5)2 (mp-777091) | 0.4184 | 0.030 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P H O |
Final Energy/Atom-6.1786 eV |
Corrected Energy-118.2384 eV
-118.2384 eV = -111.2155 eV (uncorrected energy) - 7.0229 eV (MP Anion 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)