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-1.736 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density6.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2BiO3 |
Band Gap0.020 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 199.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 232.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 165.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 165.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 271.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 237.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 237.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 132.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 271.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 209.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 298.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 165.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 203.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 208.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 208.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 237.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 226.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 177.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 226.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 365.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 298.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 203.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 118.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 59.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 298.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 237.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 226.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 237.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 209.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 209.7 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 150.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 183.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 183.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 265.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 59.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 244.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 237.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 305.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 203.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 135.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 278.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 271.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 296.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 298.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 177.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 118.5 |
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 |
---|---|---|---|
Li2HfO3 (mp-755352) | 0.2129 | 0.000 | 3 |
Na2TbO3 (mp-34492) | 0.0801 | 0.075 | 3 |
Li2TiO3 (mp-36864) | 0.2111 | 0.011 | 3 |
Li3BiO4 (mp-557738) | 0.2120 | 0.002 | 3 |
Na2TbO3 (mp-771975) | 0.1515 | 0.080 | 3 |
Li5Mn3Cr2O10 (mp-763907) | 0.2453 | 0.036 | 4 |
Li4MnO2F3 (mp-766927) | 0.2746 | 0.080 | 4 |
Li5Cr2Fe3O10 (mp-765750) | 0.2636 | 1.245 | 4 |
Li5Co3(SnO5)2 (mp-771198) | 0.2821 | 0.065 | 4 |
Li5V3(FeO5)2 (mp-776265) | 0.2620 | 0.097 | 4 |
Te2Au (mp-1662) | 0.4913 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3392 | 0.000 | 2 |
MoC (mp-15798) | 0.5332 | 0.255 | 2 |
BaO (mp-776658) | 0.4138 | 0.019 | 2 |
Te2Au (mp-567525) | 0.4581 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4449 | 0.005 | 5 |
Na (mp-999501) | 0.7342 | 0.124 | 1 |
Sb (mp-632286) | 0.7269 | 0.059 | 1 |
Te (mp-570459) | 0.6903 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi O |
Final Energy/Atom-4.9482 eV |
Corrected Energy-63.5923 eV
-63.5923 eV = -59.3785 eV (uncorrected energy) - 4.2137 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)