Final Magnetic Moment1.013 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.327 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3B6PO13 + Na3Bi(PO4)2 + BiPO4 + NaBiO3 |
Band Gap0.056 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 259.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 348.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 193.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 348.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 276.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 154.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 193.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 268.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 188.9 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 276.0 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 151.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 155.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 134.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 201.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 227.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 348.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 268.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 303.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 116.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 276.0 |
BN (mp-984) | <1 0 1> | <0 1 1> | 323.9 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 276.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 188.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 116.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 154.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 309.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 311.9 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 276.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 154.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 259.9 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 276.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 232.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 311.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 259.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 259.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 154.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 270.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 283.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 283.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 116.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 194.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 283.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 151.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 67.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 348.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 193.3 |
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 |
---|---|---|---|
Hg2SeO5 (mp-30123) | 0.7436 | 0.000 | 3 |
Li3Fe(BO2)5 (mp-761304) | 0.7345 | 0.132 | 4 |
Li3FeB4O9 (mp-761291) | 0.7419 | 0.158 | 4 |
CaGaBO4 (mp-557855) | 0.5689 | 0.000 | 4 |
CaAlBO4 (mp-559759) | 0.6628 | 0.000 | 4 |
Li3MnB4O9 (mp-771178) | 0.7303 | 0.167 | 4 |
Na2HoPCO7 (mp-768129) | 0.2858 | 0.026 | 5 |
Li2ScPCO7 (mp-767341) | 0.2588 | 0.047 | 5 |
Na2TlPCO7 (mp-756769) | 0.2560 | 0.000 | 5 |
Na2SnPCO7 (mp-768137) | 0.2562 | 0.056 | 5 |
Na2SiBiCO7 (mp-771168) | 0.2552 | 0.036 | 5 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.5382 | 0.242 | 6 |
Na2LiMnPCO7 (mp-764273) | 0.5197 | 0.084 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5373 | 0.062 | 6 |
NaLi2MnPCO7 (mp-773743) | 0.5679 | 0.088 | 6 |
NaLi2MnPCO7 (mp-774265) | 0.5469 | 0.209 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi B P O |
Final Energy/Atom-6.3539 eV |
Corrected Energy-162.1106 eV
Uncorrected energy = -152.4926 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -162.1106 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)