Final Magnetic Moment0.985 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-2.639 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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 ToCu3(PO4)2 + Sr2Cu(PO4)2 |
Band Gap0.391 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 261.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 93.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 187.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 275.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 275.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 187.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 261.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 261.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 261.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 275.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 261.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 261.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 261.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 87.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 87.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 275.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 261.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 275.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 91.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 87.3 |
C (mp-66) | <1 0 0> | <1 0 1> | 153.0 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 261.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 174.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 261.9 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 261.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 261.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 261.9 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 280.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 87.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 261.9 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 261.9 |
C (mp-48) | <1 0 0> | <1 0 1> | 153.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 87.3 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 87.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 261.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 275.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 91.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 261.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 -1> | 187.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 261.9 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 261.9 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 91.9 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 261.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 275.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 261.9 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Cu_pv P O |
Final Energy/Atom-6.7525 eV |
Corrected Energy-373.1123 eV
Uncorrected energy = -351.1283 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -373.1123 eV
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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)