Final Magnetic Moment0.003 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-0.974 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density9.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + Bi |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 171.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 249.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 225.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 239.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 233.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 218.6 |
C (mp-48) | <1 1 1> | <1 0 1> | 233.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 225.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 239.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 281.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 239.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 162.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 159.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 281.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 112.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 296.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 140.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 225.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 281.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 281.7 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 239.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 343.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 281.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 234.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 265.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 175.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 281.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 234.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 62.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 327.8 |
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 |
---|---|---|---|
Cs(AsRh)2 (mp-569012) | 0.1219 | 0.000 | 3 |
Cs(AsRu)2 (mp-570837) | 0.0331 | 0.000 | 3 |
Tl(CoS)2 (mp-5501) | 0.1955 | 0.053 | 3 |
Rb(CoS)2 (mp-560663) | 0.1407 | 0.000 | 3 |
Cs(CoSe)2 (mp-571343) | 0.1857 | 0.024 | 3 |
KLiZnS2 (mp-774907) | 0.6693 | 0.000 | 4 |
Sm2CuAs3O (mp-1005792) | 0.6837 | 0.000 | 4 |
CeMnAsO (mp-1078286) | 0.6821 | 0.049 | 4 |
ThAgPO (mp-1079993) | 0.6623 | 0.010 | 4 |
SrAgTeF (mp-1080438) | 0.6815 | 0.000 | 4 |
Nd5Fe5As5O4F (mp-698941) | 0.7310 | 0.977 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.6994 | 0.101 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.7490 | 1.064 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.0063 eV |
Corrected Energy-26.4362 eV
-26.4362 eV = -25.0316 eV (uncorrected energy) - 1.4046 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)