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 OrderingNM |
Formation Energy / Atom-3.467 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiO3 + Ca2SiO4 |
Band Gap4.431 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 205.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 288.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 221.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 221.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 174.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 285.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 213.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 174.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 221.4 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 145.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 261.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 221.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 285.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 221.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 288.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 221.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 221.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 221.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 295.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 295.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 213.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 295.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 295.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 261.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 285.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 96.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 261.5 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 295.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 96.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 285.2 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 261.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 285.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 174.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 288.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 285.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 261.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 213.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 192.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 288.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 285.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 213.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 221.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 285.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 288.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 295.2 |
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 |
---|---|---|---|
Ca4P2O9 (mp-5263) | 0.6175 | 0.000 | 3 |
BiP2O7 (mp-26658) | 0.7132 | 0.080 | 3 |
CrAgO4 (mp-850137) | 0.6958 | 0.030 | 3 |
Nd4GeO8 (mp-559014) | 0.6841 | 0.000 | 3 |
Sr2VN3 (mp-17012) | 0.6761 | 0.000 | 3 |
LiSiBiO4 (mp-757219) | 0.5891 | 0.093 | 4 |
NaHo4Ge2O11 (mp-867968) | 0.6761 | 0.061 | 4 |
Cd2BiAsO6 (mp-556653) | 0.6842 | 0.000 | 4 |
LiYSiO4 (mp-558941) | 0.6475 | 0.000 | 4 |
KSbMoO5 (mp-566448) | 0.6775 | 0.000 | 4 |
Ce4Si4N7ClO3 (mp-677082) | 0.5637 | 0.009 | 5 |
Nd4Si4N7ClO3 (mp-677703) | 0.5360 | 0.005 | 5 |
Pr4Si4N7ClO3 (mp-699390) | 0.5474 | 0.000 | 5 |
KHoCoSi2O7 (mp-735519) | 0.7006 | 0.064 | 5 |
SrCaP2WO8 (mvc-3024) | 0.5381 | 0.266 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si O |
Final Energy/Atom-7.3471 eV |
Corrected Energy-371.8957 eV
Uncorrected energy = -352.6597 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -371.8957 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)