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 OrderingFiM |
Formation Energy / Atom-2.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 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. |
Density3.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2P2O7 + SrZn2(PO4)2 + SrZnP2O7 + Ni3(PO4)2 + O2 |
Band Gap0.127 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 [1] |
HallP 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 150.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 273.7 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 159.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 113.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 201.0 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 149.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.2 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 249.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 150.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 299.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 294.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 238.7 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 199.3 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 149.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 157.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 245.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 189.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 236.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 307.2 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 159.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 189.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 215.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 221.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 249.1 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 299.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 226.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 340.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 157.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 221.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 236.3 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 221.0 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 221.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 236.3 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 215.5 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 294.7 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 136.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 302.4 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 205.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 294.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 315.1 |
GaSe (mp-1943) | <1 1 1> | <1 -1 -1> | 239.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 119.4 |
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 |
---|---|---|---|
Tm2Si2O7 (mp-18318) | 0.6776 | 0.037 | 3 |
CaGeO3 (mp-776086) | 0.6276 | 0.021 | 3 |
Na2Cr2O7 (mp-704459) | 0.6641 | 0.000 | 3 |
BiPO4 (mvc-9620) | 0.6634 | 0.106 | 3 |
Sr5(Ga3O7)2 (mp-1020709) | 0.6702 | 0.012 | 3 |
SrNi(PO4)2 (mvc-15098) | 0.4870 | 0.214 | 4 |
Sr2Co(PO4)2 (mp-630852) | 0.5299 | 0.172 | 4 |
SrNi2(PO4)2 (mp-19647) | 0.5026 | 0.030 | 4 |
SrMo(PO4)2 (mvc-3000) | 0.4802 | 0.092 | 4 |
SrP2WO8 (mvc-3028) | 0.5226 | 0.107 | 4 |
SrZnNi(PO4)2 (mvc-16452) | 0.4074 | 0.012 | 5 |
SrMgCo(PO4)2 (mvc-2989) | 0.4012 | 0.014 | 5 |
SrZnCo(PO4)2 (mvc-2988) | 0.4078 | 0.022 | 5 |
SrMgV(PO4)2 (mvc-2997) | 0.4344 | 0.025 | 5 |
SrVZn(PO4)2 (mvc-2998) | 0.4150 | 0.033 | 5 |
InBP2H5NO9 (mp-752709) | 0.7496 | 0.000 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6958 | 0.000 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6616 | 0.018 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv Zn Ni_pv P O |
Final Energy/Atom-6.4901 eV |
Corrected Energy-177.8165 eV
-177.8165 eV = -162.2519 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.3280 eV (MP Advanced 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)