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-2.927 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.339 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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 131.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 131.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 265.0 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 265.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 265.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 131.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 131.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 176.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 176.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 131.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 262.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 262.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 265.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 131.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 262.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 265.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 131.3 |
C (mp-48) | <1 1 0> | <1 0 -1> | 132.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 262.7 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 262.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 262.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 131.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 176.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 131.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 131.3 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 265.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 262.7 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 262.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 131.3 |
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 |
---|---|---|---|
Sr3P4O13 (mp-31127) | 0.4695 | 0.005 | 3 |
Sr2P6O17 (mp-27583) | 0.5149 | 0.000 | 3 |
Bi(PO3)4 (mp-684096) | 0.5379 | 0.046 | 3 |
P4Pb3O13 (mp-18022) | 0.4934 | 0.004 | 3 |
Sn(PO3)3 (mp-26172) | 0.5124 | 0.088 | 3 |
LiBi(PO3)4 (mp-759141) | 0.5696 | 0.063 | 4 |
Cs3P7Pb2O21 (mp-572271) | 0.5903 | 0.000 | 4 |
RbP3PbO9 (mp-557256) | 0.5429 | 0.000 | 4 |
CsUP3O11 (mp-572741) | 0.3441 | 0.000 | 4 |
KUP3O11 (mp-556708) | 0.5608 | 0.001 | 4 |
Rb2EuGa(SiO3)4 (mp-684467) | 0.6936 | 0.129 | 5 |
Rb2YGa(SiO3)4 (mp-555230) | 0.6969 | 0.000 | 5 |
Rb2TbGa(SiO3)4 (mp-558318) | 0.6976 | 0.000 | 5 |
Rb2GdGa(SiO3)4 (mp-555485) | 0.6976 | 0.000 | 5 |
CsUGa(PO5)2 (mp-559852) | 0.4621 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv U P O |
Final Energy/Atom-7.6358 eV |
Corrected Energy-1039.1875 eV
-1039.1875 eV = -977.3860 eV (uncorrected energy) - 61.8015 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)