Final Magnetic Moment-0.000 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 / Atom-2.270 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + Li3BO3 + Li3Bi(BO3)2 |
Band Gap2.620 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 263.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 279.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 55.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 167.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 201.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 144.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 108.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 361.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 289.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 319.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 263.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 252.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 108.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 252.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 72.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 292.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 175.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 335.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 108.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 268.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 325.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 144.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 180.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 108.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 144.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 289.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 144.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 180.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 180.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 319.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 108.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 72.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 144.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 108.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 201.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 252.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 108.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 279.4 |
BN (mp-984) | <1 0 1> | <0 1 1> | 263.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 325.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 325.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 180.6 |
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 |
---|---|---|---|
Li3Ga(BO3)2 (mp-556014) | 0.4478 | 0.010 | 4 |
Li3Co(BO3)2 (mp-778571) | 0.4601 | 0.046 | 4 |
Li2AlBO4 (mp-556655) | 0.4815 | 0.000 | 4 |
Li3Bi(BO3)2 (mp-768738) | 0.4707 | 0.047 | 4 |
Li2FeBO4 (mp-771409) | 0.4765 | 0.027 | 4 |
Li2CO3 (mp-3054) | 0.6856 | 0.000 | 3 |
Li4P2O7 (mp-28450) | 0.5903 | 0.000 | 3 |
Ca2Si5N8 (mp-28922) | 0.6827 | 0.000 | 3 |
Li4P2O7 (mp-554577) | 0.5880 | 0.000 | 3 |
Na2CoO3 (mp-777186) | 0.5154 | 0.080 | 3 |
Li3FePCO7 (mp-761318) | 0.7312 | 0.032 | 5 |
Li3MnPCO7 (mp-763832) | 0.6302 | 0.054 | 5 |
Li3MnPCO7 (mp-769704) | 0.6555 | 0.094 | 5 |
Li3BePCO7 (mp-771341) | 0.7045 | 0.053 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi B O |
Final Energy/Atom-6.1838 eV |
Corrected Energy-209.1185 eV
-209.1185 eV = -197.8819 eV (uncorrected energy) - 11.2366 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)