Final Magnetic Moment0.001 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-2.874 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2P2O7 + NiO |
Band Gap3.427 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 140.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 140.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 276.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 276.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 213.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.6 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 141.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 140.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 276.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 276.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 238.9 |
Au (mp-81) | <1 1 1> | <1 0 0> | 119.4 |
C (mp-48) | <1 0 1> | <0 1 1> | 141.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 140.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 160.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 140.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 160.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 119.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 160.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 160.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 -1> | 140.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 276.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 276.9 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 184.6 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 276.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 276.9 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 213.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 276.9 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 140.6 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 184.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 92.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 184.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 119.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 92.3 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 140.6 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 160.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 92.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 140.6 |
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 |
---|---|---|---|
Ca11Cr7O28 (mp-694886) | 0.7166 | 0.107 | 3 |
YCr3O9 (mvc-15235) | 0.5284 | 0.171 | 3 |
Na6Se2O9 (mp-554443) | 0.7111 | 0.003 | 3 |
K5V3O10 (mp-556791) | 0.5785 | 0.000 | 3 |
BiPO4 (mvc-9620) | 0.7214 | 0.106 | 3 |
Na2CoP2O7 (mp-1013577) | 0.5373 | 0.022 | 4 |
Sr2Co(PO4)2 (mp-630852) | 0.0883 | 0.172 | 4 |
Rb3In(PO4)2 (mp-557875) | 0.5020 | 0.000 | 4 |
Na2MnP2O7 (mp-566311) | 0.5455 | 0.002 | 4 |
K3V(PO4)2 (mp-579315) | 0.5155 | 0.089 | 4 |
Sr2ZnNi2(PO4)4 (mvc-15106) | 0.5441 | 0.119 | 5 |
K2In2P2HO10 (mp-733854) | 0.4987 | 0.037 | 5 |
Na2CaMg(PO4)2 (mp-556232) | 0.5636 | 0.000 | 5 |
SrMgV(PO4)2 (mvc-2997) | 0.5590 | 0.025 | 5 |
SrCaNi(PO4)2 (mvc-3009) | 0.5543 | 0.033 | 5 |
Na2Sc2P4H12C4O13 (mp-709352) | 0.7351 | 0.164 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.7184 | 0.000 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7491 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv Ni_pv P O |
Final Energy/Atom-6.8580 eV |
Corrected Energy-581.6207 eV
-581.6207 eV = -534.9268 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 12.9840 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)