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-2.241 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO2 + Na2CO3 + Na4P2O7 + C |
Band Gap3.084 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> | 202.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 149.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 236.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 249.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 236.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 249.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 341.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 349.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 151.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 236.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 341.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 349.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 250.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 249.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 151.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 249.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 151.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 186.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 341.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 349.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 341.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 341.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 157.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 236.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 149.8 |
BN (mp-984) | <1 1 1> | <1 0 1> | 315.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 265.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 113.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 236.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 113.9 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 236.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 151.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 135.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 67.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 249.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 265.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 189.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 76.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 227.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 279.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 151.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 1> | 236.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 202.9 |
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 |
---|---|---|---|
Na4CO4 (mp-552552) | 0.7337 | 0.232 | 3 |
CaGaBO4 (mp-557855) | 0.7452 | 0.000 | 4 |
B2Pb6SO12 (mp-553930) | 0.6745 | 0.000 | 4 |
Na3SnAsCO7 (mp-770646) | 0.2368 | 0.081 | 5 |
Na3CdPCO7 (mp-767430) | 0.3164 | 0.000 | 5 |
K3BaPCO7 (mp-756876) | 0.3358 | 0.026 | 5 |
Na3SiBiCO7 (mp-768663) | 0.3266 | 0.000 | 5 |
Na3GePCO7 (mp-768125) | 0.3273 | 0.071 | 5 |
Na3Li3Fe2P2(CO7)2 (mp-771447) | 0.4667 | 0.030 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.3902 | 0.038 | 6 |
Na5LiMn2P2(CO7)2 (mp-773420) | 0.4508 | 0.016 | 6 |
NaLi2MnPCO7 (mp-773743) | 0.4501 | 0.051 | 6 |
NaLi2MnPCO7 (mp-774265) | 0.4350 | 0.051 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sn_d P C O |
Final Energy/Atom-6.2669 eV |
Corrected Energy-172.7719 eV
-172.7719 eV = -162.9399 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)