Final Magnetic Moment0.003 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-2.197 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaBiO3 + Bi2CO5 + Na2CO3 + SiO2 |
Band Gap0.000 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/m [11] |
Hall-P 2yb |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 149.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 245.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 186.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 298.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 335.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 186.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 349.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 186.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 245.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 186.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 260.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 349.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 260.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 245.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 323.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 186.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 349.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 249.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 260.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 335.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 149.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 298.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 149.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 259.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 323.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 226.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 249.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 245.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 249.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 271.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 245.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 311.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 223.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 249.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 260.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 298.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 194.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 74.5 |
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 |
---|---|---|---|
CaGaBO4 (mp-557855) | 0.6697 | 0.000 | 4 |
Na2HoPCO7 (mp-768129) | 0.2581 | 0.026 | 5 |
Na2TlPCO7 (mp-756769) | 0.2256 | 0.000 | 5 |
Na2SnAsCO7 (mp-772495) | 0.1781 | 0.074 | 5 |
Na2SnPCO7 (mp-768137) | 0.1206 | 0.056 | 5 |
Na2BiBPO7 (mp-771773) | 0.2552 | 0.076 | 5 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.6080 | 0.038 | 6 |
Na2LiMnPCO7 (mp-764273) | 0.5222 | 0.023 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5950 | 0.000 | 6 |
Na5LiMn2P2(CO7)2 (mp-773420) | 0.6099 | 0.016 | 6 |
Na5LiMn2P2(CO7)2 (mp-773680) | 0.6181 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Si Bi C O |
Final Energy/Atom-6.4394 eV |
Corrected Energy-164.3788 eV
-164.3788 eV = -154.5467 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
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)