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-2.126 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Sb4O7 + Na2B4O7 + NaAsO2 + NaSbO3 + Na3AsO4 |
Band Gap2.931 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) | <0 0 1> | <1 0 0> | 203.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 117.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 261.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 327.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 117.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 278.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 278.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 195.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 273.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 327.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 117.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 117.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 312.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 195.6 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 278.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 156.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 312.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 273.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 271.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 191.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 352.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 271.7 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 278.2 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 278.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 240.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 240.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 314.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 273.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 261.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 209.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 352.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 195.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 273.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 117.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 195.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 262.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 273.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 195.6 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 152.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 314.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 117.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 157.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 117.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 196.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 152.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 135.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 67.9 |
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) | 0.7251 | 0.000 | 3 |
Ca3ReN4 (mp-1030245) | 0.6910 | 0.000 | 3 |
Li3Si2Bi3O10 (mp-757200) | 0.7084 | 0.053 | 4 |
LiMnPO4 (mp-761562) | 0.7030 | 0.078 | 4 |
NaLiCO3 (mp-556783) | 0.7469 | 0.000 | 4 |
Li5Mn2P2(CO7)2 (mp-770047) | 0.4640 | 0.036 | 5 |
Na3BSbPO7 (mp-768556) | 0.1901 | 0.046 | 5 |
Li3MgPCO7 (mp-768190) | 0.4547 | 0.045 | 5 |
Na3BiBAsO7 (mp-770475) | 0.4039 | 0.023 | 5 |
Na3BiBPO7 (mp-768582) | 0.3962 | 0.021 | 5 |
Li12Mn3CrP4(CO7)4 (mp-767734) | 0.4960 | 0.056 | 6 |
Li12Mn3FeP4(CO7)4 (mp-767262) | 0.4997 | 0.047 | 6 |
Li6MnFeP2(CO7)2 (mp-767285) | 0.4928 | 0.046 | 6 |
Na3LiMnBPO7 (mp-763842) | 0.4851 | 0.077 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv B Sb As O |
Final Energy/Atom-5.9067 eV |
Corrected Energy-163.4063 eV
-163.4063 eV = -153.5742 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)