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-1.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.202 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. |
Density7.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + O2 |
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 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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 218.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 218.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 253.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 218.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 348.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 348.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 232.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 87.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 305.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 218.1 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 218.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 134.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 174.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 218.1 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 218.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 218.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 218.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 190.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 305.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 218.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 174.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 174.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 95.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 290.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 232.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 174.4 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 116.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 348.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 348.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 218.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 287.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 218.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 348.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 174.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 232.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 218.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 218.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 218.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 218.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 58.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 174.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 218.1 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 218.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 287.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 287.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 287.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 130.9 |
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 |
---|---|---|---|
LiMnF4 (mp-773770) | 0.6435 | 0.414 | 3 |
LiFeF4 (mp-776495) | 0.5543 | 0.080 | 3 |
TaSbO4 (mp-647226) | 0.5788 | 0.203 | 3 |
TaBiO5 (mvc-8847) | 0.4721 | 0.227 | 3 |
Tl2Sn(AsS3)2 (mp-6023) | 0.6805 | 0.000 | 4 |
LiV(OF)2 (mp-764229) | 0.6535 | 0.031 | 4 |
CeCrS2O (mp-561628) | 0.7003 | 0.020 | 4 |
MnTl2As2S5 (mp-557979) | 0.6799 | 0.213 | 4 |
InTeO3F (mp-510727) | 0.5775 | 0.000 | 4 |
MoN2 (mvc-13455) | 0.6804 | 0.267 | 2 |
CrN2 (mp-1096935) | 0.6621 | 0.462 | 2 |
Cr3O8 (mvc-13706) | 0.7347 | 0.347 | 2 |
BiO2 (mvc-9397) | 0.6757 | 0.177 | 2 |
CrN2 (mp-1015582) | 0.7078 | 0.495 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi O |
Final Energy/Atom-5.2016 eV |
Corrected Energy-159.6893 eV
-159.6893 eV = -145.6435 eV (uncorrected energy) - 14.0458 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)