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-1.339 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3H30N7O12 + HCNO + Na5P3O10 + H3C3N5 + NaPO3 |
Band Gap4.596 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/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 176.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 176.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 298.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 239.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 335.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 176.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 107.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 335.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 335.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 265.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 335.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 239.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 335.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 235.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 107.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 335.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 176.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 298.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 287.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 87.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 261.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 215.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 87.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 88.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 265.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 87.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 335.5 |
BN (mp-984) | <0 0 1> | <1 1 0> | 235.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 239.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 335.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 298.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 287.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 335.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 261.0 |
Al (mp-134) | <1 1 0> | <0 1 1> | 298.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 335.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 215.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 143.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 287.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 143.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 215.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 215.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 239.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 215.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 215.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 107.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 261.0 |
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 |
---|---|---|---|
Li2Bi(BO3)2 (mp-768437) | 0.6749 | 0.047 | 4 |
SrAlBO4 (mp-21563) | 0.6336 | 0.069 | 4 |
Sn2PCO6 (mp-559291) | 0.6829 | 0.028 | 4 |
LiBiB2O5 (mp-768812) | 0.6633 | 0.067 | 4 |
Li5Bi2(BO3)4 (mp-768452) | 0.6841 | 0.028 | 4 |
ReH6CN3O4 (mp-974606) | 0.6124 | 0.012 | 5 |
H8CS(NO)4 (mp-690771) | 0.6577 | 0.068 | 5 |
Li3TlPCO7 (mp-771334) | 0.6306 | 0.110 | 5 |
H7CSN3O4 (mp-735063) | 0.6834 | 0.034 | 5 |
PH9C2N4O5 (mp-707958) | 0.7024 | 0.017 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.6475 | 0.018 | 6 |
SnH4C2NO4F (mp-561270) | 0.6885 | 0.052 | 6 |
ZnH12C2S2(N3O4)2 (mp-696851) | 0.6405 | 0.020 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.5068 | 0.050 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.5353 | 0.044 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.6397 | 0.405 | 7 |
KPH5C2SN3O4 (mp-722316) | 0.7407 | 0.059 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.7480 | 0.079 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H C N O |
Final Energy/Atom-6.7498 eV |
Corrected Energy-389.2257 eV
-389.2257 eV = -377.9890 eV (uncorrected energy) - 11.2366 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)