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-2.590 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3(PO4)2 + Sn3(PO4)2 |
Band Gap2.485 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 288.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 168.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 101.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 202.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 101.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 288.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 288.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 288.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 101.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 202.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 288.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 202.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 288.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 288.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 101.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 202.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 288.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 192.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 288.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 202.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 168.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 168.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 202.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 288.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 103.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 192.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 168.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 192.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 288.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 192.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 96.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 96.2 |
GaTe (mp-542812) | <1 1 0> | <0 0 1> | 192.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 96.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 288.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 202.7 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 101.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 288.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 192.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 101.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 168.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 206.4 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 288.5 |
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 |
---|---|---|---|
V2Pb4O9 (mp-647385) | 0.5731 | 0.000 | 3 |
Bi6P2O15 (mp-767410) | 0.6382 | 0.069 | 3 |
V2Bi4O11 (mp-743557) | 0.5241 | 0.100 | 3 |
P2Pb4O9 (mp-31068) | 0.5807 | 0.000 | 3 |
Cr2(Hg2O3)3 (mp-566883) | 0.5672 | 0.079 | 3 |
Li3Fe(PO4)2 (mp-761555) | 0.5356 | 0.086 | 4 |
Li3Bi2(PO4)3 (mp-684042) | 0.5299 | 0.041 | 4 |
Li3Sb(PO4)2 (mp-777071) | 0.5535 | 0.069 | 4 |
KFePO4 (mp-565967) | 0.5479 | 0.000 | 4 |
LiSn4(PO4)3 (mp-757747) | 0.5435 | 0.081 | 4 |
K2LiVPO6 (mp-764301) | 0.5482 | 0.081 | 5 |
Sr3Li3Cu3(PO4)4 (mp-780775) | 0.6998 | 0.099 | 5 |
Na5Ca2Al(PO4)4 (mp-559777) | 0.6948 | 0.000 | 5 |
SrMgTi(PO4)2 (mvc-2641) | 0.6181 | 0.152 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.6382 | 0.000 | 5 |
Na2TeHSO5F3 (mp-696485) | 0.7012 | 0.016 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.7062 | 0.005 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sn_d P O |
Final Energy/Atom-6.8062 eV |
Corrected Energy-376.3975 eV
-376.3975 eV = -353.9242 eV (uncorrected energy) - 22.4733 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)