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-1.376 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.752 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 240.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 300.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 180.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 275.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 107.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 240.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 107.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 300.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 180.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 180.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 91.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 300.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 300.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 215.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 219.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 275.7 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 109.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 300.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 180.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 275.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 215.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 300.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 107.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 109.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 107.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 275.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 91.9 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 300.9 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 300.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 107.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 300.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 300.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 -1> | 125.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 219.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 300.9 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 219.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 300.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 107.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 215.6 |
C (mp-48) | <1 0 1> | <0 1 0> | 60.2 |
C (mp-48) | <1 1 1> | <0 1 0> | 300.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 -1> | 125.0 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 180.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 275.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 300.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 300.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 300.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 275.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 275.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuClO2 (mp-997104) | 0.6024 | 0.291 | 3 |
NaSO2 (mp-27500) | 0.5896 | 0.119 | 3 |
Tl2Te3O7 (mp-558279) | 0.5564 | 0.002 | 3 |
Hg2TeBr3 (mp-570125) | 0.6052 | 0.005 | 3 |
Cs(SbS2)2 (mp-8890) | 0.4533 | 0.000 | 3 |
Cu2Te2Br2O5 (mp-542807) | 0.7196 | 0.016 | 4 |
Al4C3 (mp-743752) | 0.6974 | 0.585 | 2 |
IO2 (mp-23170) | 0.5282 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Te O |
Final Energy/Atom-4.9580 eV |
Corrected Energy-192.2272 eV
Uncorrected energy = -178.4872 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -192.2272 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)