Final Magnetic Moment1.907 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.329 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe(HO)6 + Na2SeO4 + H2O |
Band Gap0.017 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 313.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 183.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 311.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 249.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 260.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 311.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 234.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 183.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 249.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 130.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 138.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 100.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 249.1 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 186.8 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 186.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 249.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 234.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 249.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 249.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 311.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 78.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 249.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 186.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 183.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 130.2 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 193.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 234.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 311.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 249.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 124.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 249.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 186.8 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 186.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 186.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 249.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 156.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 138.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 138.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 183.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 183.0 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 186.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 156.6 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 124.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 156.6 |
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 |
---|---|---|---|
Te21(Mo3I11)2 (mp-675194) | 0.6937 | 0.304 | 3 |
NaH8O5 (mp-733637) | 0.7210 | 0.000 | 3 |
Na2H16O9 (mp-505185) | 0.6593 | 0.009 | 3 |
Ag2H16O9 (mp-778019) | 0.7043 | 0.077 | 3 |
CaH8(ClO2)2 (mp-720571) | 0.7481 | 0.018 | 4 |
FeH8(ClO2)2 (mp-744948) | 0.7403 | 0.000 | 4 |
FeH8(BrO2)2 (mp-25531) | 0.7455 | 0.026 | 4 |
CaH8(ClO2)2 (mp-24384) | 0.7014 | 0.003 | 4 |
BaTe2Mo2(HO6)2 (mp-601830) | 0.7062 | 0.040 | 5 |
SrCd2H16(Cl3O4)2 (mp-759862) | 0.7011 | 0.062 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Te H Se O |
Final Energy/Atom-4.7259 eV |
Corrected Energy-333.8953 eV
Uncorrected energy = -311.9113 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -333.8953 eV
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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)