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-2.919 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK4Na2(Si2O5)3 + Na2Si2O5 |
Band Gap4.456 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 77.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 308.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 260.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 104.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 260.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 135.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 135.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 154.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 270.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 335.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 67.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 262.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 260.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 135.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 260.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 186.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 308.8 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 231.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 298.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 202.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 251.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 186.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 308.8 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 231.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 335.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 186.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 223.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 270.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 335.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 298.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 186.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 77.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 298.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 335.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 125.6 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 260.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 223.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 260.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 186.2 |
Al (mp-134) | <1 1 1> | <0 1 1> | 308.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 223.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 335.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 111.7 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 221.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 186.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 260.7 |
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 |
---|---|---|---|
NaPO3 (mp-558192) | 0.4492 | 0.006 | 3 |
Na2Si3O7 (mp-556198) | 0.4358 | 0.016 | 3 |
V2P2O7 (mp-776066) | 0.4912 | 0.130 | 3 |
Hg2P2O7 (mp-28455) | 0.5063 | 0.000 | 3 |
Mn2P3O10 (mp-31981) | 0.4412 | 0.030 | 3 |
ZnFeP2O7 (mvc-5718) | 0.4435 | 0.021 | 4 |
MnZnP2O7 (mvc-5640) | 0.4540 | 0.033 | 4 |
ZnCoP2O7 (mvc-5639) | 0.4525 | 0.024 | 4 |
Li3Sb5(PO4)6 (mp-26281) | 0.4568 | 0.019 | 4 |
RbNaSi2O5 (mp-557656) | 0.3905 | 0.000 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.6194 | 0.087 | 5 |
Na2LiVPO6 (mp-763825) | 0.5629 | 0.094 | 5 |
KNaZnP2O7 (mp-554157) | 0.5872 | 0.000 | 5 |
NaZnFe2(PO4)3 (mp-566178) | 0.6270 | 0.418 | 5 |
SrMgP3N5O2 (mp-1020629) | 0.6220 | 0.000 | 5 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.7122 | 0.102 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Si O |
Final Energy/Atom-6.7522 eV |
Corrected Energy-256.8196 eV
Uncorrected energy = -243.0796 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -256.8196 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)