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-2.780 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Mn3O7 + NaAlSiO4 + NaAlO2 + Na2SiO3 + O2 |
Band Gap1.795 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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 253.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 240.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 119.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 253.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 168.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 84.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 119.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 168.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 84.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 240.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 84.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 119.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 85.4 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 239.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 147.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 253.3 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 0> | 253.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 253.3 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 84.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 119.8 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 253.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 84.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 239.5 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 84.4 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 119.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 254.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 119.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 253.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 169.9 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 119.8 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 168.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 239.5 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 239.5 |
Fe2O3 (mp-24972) | <1 1 1> | <0 1 0> | 253.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 239.5 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 168.9 |
Fe2O3 (mp-24972) | <1 1 0> | <0 1 0> | 253.3 |
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 |
---|---|---|---|
Na5(SiO3)6 (mp-945194) | 0.7135 | 0.264 | 3 |
SrSiO3 (mp-561547) | 0.7304 | 0.036 | 3 |
Li2Cr2O7 (mp-772272) | 0.7071 | 0.087 | 3 |
Hg9(PO4)4 (mp-542054) | 0.6699 | 0.014 | 3 |
V2Pb2O7 (mp-25796) | 0.7220 | 0.000 | 3 |
NaLiSO4 (mp-6783) | 0.6056 | 0.000 | 4 |
Sr6B(PO4)5 (mp-6044) | 0.6967 | 0.000 | 4 |
Na2ZnP2O7 (mp-40963) | 0.6915 | 0.000 | 4 |
KLiCrO4 (mp-566105) | 0.7059 | 0.000 | 4 |
SrCo2(PO4)2 (mp-19672) | 0.7071 | 0.000 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.6412 | 0.851 | 5 |
RbZnSClO4 (mp-559540) | 0.6357 | 0.000 | 5 |
SrMgSn(PO4)2 (mvc-2716) | 0.5743 | 0.077 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.5839 | 0.080 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.6243 | 0.000 | 5 |
NaSnPHO4F (mp-766448) | 0.7333 | 0.015 | 6 |
Na3CaAl3Si3SO16 (mp-720222) | 0.7367 | 0.030 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv Al Si O |
Final Energy/Atom-6.7870 eV |
Corrected Energy-392.3310 eV
-392.3310 eV = -366.4960 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 3.3617 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)