Final Magnetic Moment0.001 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-2.131 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa5Bi2As5O18 + Bi4B2O9 + Na3AsO4 + Na3B7O12 |
Band Gap3.244 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 198.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 153.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 118.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 139.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 204.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 172.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 286.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 242.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 79.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 256.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 129.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 191.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 204.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 307.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 323.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 242.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 198.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 356.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 278.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 158.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 139.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 277.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 256.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 79.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 118.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 69.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 86.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 194.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 286.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 242.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 86.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 194.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 237.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 278.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 277.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 118.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 256.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 259.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 317.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 259.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 259.1 |
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 |
---|---|---|---|
AlSnO3 (mvc-3513) | 0.7440 | 0.430 | 3 |
Ca3ReN4 (mp-1030245) | 0.6280 | 0.000 | 3 |
LiMnPO4 (mp-761562) | 0.7348 | 0.078 | 4 |
LiMnCO4 (mp-763151) | 0.6967 | 0.016 | 4 |
NaLiCO3 (mp-556783) | 0.7437 | 0.000 | 4 |
Na3CaPCO7 (mp-767552) | 0.3629 | 0.000 | 5 |
Na3SnAsCO7 (mp-770646) | 0.3756 | 0.081 | 5 |
Na3CdPCO7 (mp-767430) | 0.3772 | 0.000 | 5 |
Na3BSbAsO7 (mp-770738) | 0.4039 | 0.055 | 5 |
Na3BiBPO7 (mp-768582) | 0.2003 | 0.021 | 5 |
Na3Li3Fe2P2(CO7)2 (mp-771447) | 0.4387 | 0.030 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.3972 | 0.038 | 6 |
NaLi2NiPCO7 (mp-764261) | 0.4552 | 0.025 | 6 |
NaLi2MnPCO7 (mp-773743) | 0.4624 | 0.051 | 6 |
NaLi2MnPCO7 (mp-774265) | 0.4556 | 0.051 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi B As O |
Final Energy/Atom-5.8934 eV |
Corrected Energy-163.0594 eV
-163.0594 eV = -153.2273 eV (uncorrected energy) - 9.8321 eV (MP Anion 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)