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 OrderingNon-magnetic |
Formation Energy / Atom0.485 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.485 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. |
Density9.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Bi |
Band Gap0.806 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 [4] |
HallP 2yb |
Point Group2 |
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) | <1 0 0> | <0 0 1> | 140.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 121.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 27.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 316.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 269.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 183.1 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 152.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 140.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 27.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 178.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.7 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 213.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 149.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 96.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 108.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 29.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 209.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 192.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 162.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 89.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 60.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 151.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 178.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 61.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 89.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 54.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 178.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 171.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 330.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 209.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 149.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 192.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 96.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 178.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 234.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 206.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 160.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 269.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 183.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 345.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 149.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 183.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 263.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 149.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 178.9 |
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 |
---|---|---|---|
TlF (mp-720) | 0.6749 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points192 |
U Values-- |
PseudopotentialsVASP PAW: Bi N |
Final Energy/Atom-5.4329 eV |
Corrected Energy-21.7315 eV
-21.7315 eV = -21.7315 eV (uncorrected energy)
|
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)