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-2.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2SO7 + Na3H(SO4)2 + NaTeF5 + H2O + TeO2 |
Band Gap3.441 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 317.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 104.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 190.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 165.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 165.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 246.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 165.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 274.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 247.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 126.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 253.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 82.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 222.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 317.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 182.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 123.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 253.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 123.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 190.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 208.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 253.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 317.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 274.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 190.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 274.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 91.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 274.1 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 222.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 317.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 165.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 165.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 247.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 247.8 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 123.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 165.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 190.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 253.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 123.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 82.6 |
GaP (mp-2490) | <1 1 1> | <1 0 1> | 104.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 253.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 247.8 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 123.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 165.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 274.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hg3(AsO4)2 (mp-8975) | 0.5176 | 0.000 | 3 |
V2Pb4O9 (mp-647385) | 0.5941 | 0.000 | 3 |
Si2Ag6O7 (mp-541728) | 0.6177 | 0.047 | 3 |
V2Bi4O11 (mp-690568) | 0.5549 | 0.075 | 3 |
Hg3(PO4)2 (mp-12199) | 0.4930 | 0.000 | 3 |
LiSb3(PO5)2 (mp-758492) | 0.5330 | 0.065 | 4 |
CuP2PbO7 (mp-21533) | 0.6013 | 0.000 | 4 |
Sb4H2SO10 (mp-698480) | 0.5942 | 0.000 | 4 |
Na2P2PbO7 (mp-555933) | 0.6246 | 0.000 | 4 |
CuP2PbO7 (mp-562353) | 0.6176 | 0.000 | 4 |
Rb2Cu3H2S3O14 (mp-697969) | 0.6953 | 0.254 | 5 |
K2LiVPO6 (mp-764301) | 0.6012 | 0.081 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.7130 | 0.080 | 5 |
SrZnP2WO8 (mvc-3145) | 0.6459 | 0.249 | 5 |
Li2SbSO4F3 (mp-769153) | 0.6155 | 0.069 | 5 |
NaSnPHO4F (mp-766448) | 0.7449 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Te H S O F |
Final Energy/Atom-5.1428 eV |
Corrected Energy-284.1229 eV
-284.1229 eV = -267.4232 eV (uncorrected energy) - 16.6996 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)