Final Magnetic Moment0.011 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-2.768 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.184 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrTi(PO4)2 + Sr2P2O7 + SrZn2(PO4)2 + Zn3P2 + TiO2 |
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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 160.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 190.5 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 160.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 221.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 204.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 204.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 221.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 266.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 142.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 266.7 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 240.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 255.1 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 258.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 266.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 295.0 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 206.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 221.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 204.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 185.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 295.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 342.9 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 295.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 221.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 221.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 221.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 310.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 308.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 147.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 142.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 266.7 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 266.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 258.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 221.3 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 258.4 |
Al (mp-134) | <1 1 1> | <0 1 1> | 221.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 248.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 249.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 165.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 -1> | 310.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 342.9 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 285.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 304.8 |
SiC (mp-7631) | <0 0 1> | <1 -1 -1> | 240.4 |
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 |
---|---|---|---|
LaMoN3 (mp-989631) | 0.6310 | 0.000 | 3 |
LaTcN3 (mp-989619) | 0.5546 | 0.000 | 3 |
Li2Cr2O7 (mp-770745) | 0.6213 | 0.068 | 3 |
Na2Cr2O7 (mp-704459) | 0.5925 | 0.000 | 3 |
Ca5Ge3O11 (mp-774105) | 0.5483 | 0.016 | 3 |
Na4MoS3O14 (mp-565395) | 0.4395 | 0.000 | 4 |
K3V3(BiO6)2 (mp-622115) | 0.5347 | 0.000 | 4 |
Na2VS2O9 (mp-566053) | 0.4822 | 0.002 | 4 |
MgTi2(PO4)2 (mvc-9555) | 0.4908 | 0.353 | 4 |
CaV2(PO4)2 (mvc-9882) | 0.5213 | 0.093 | 4 |
SrMgMn(PO4)2 (mvc-2987) | 0.2274 | 0.013 | 5 |
SrMgCo(PO4)2 (mvc-2989) | 0.2841 | 0.014 | 5 |
SrMnZn(PO4)2 (mvc-2995) | 0.1806 | 0.022 | 5 |
SrMgCr(PO4)2 (mvc-3001) | 0.2829 | 0.473 | 5 |
SrZnFe(PO4)2 (mvc-3016) | 0.2430 | 0.134 | 5 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6112 | 0.005 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6130 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ti_pv Zn P O |
Final Energy/Atom-7.0480 eV |
Corrected Energy-194.4845 eV
-194.4845 eV = -183.2478 eV (uncorrected energy) - 11.2366 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)