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-2.562 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3BO3 + Li6B4O9 |
Band Gap4.781 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 127.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 227.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 -1 -1> | 127.8 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 127.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 129.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 264.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 236.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 222.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 172.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 153.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 134.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 231.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 275.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 259.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 165.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 129.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 264.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 302.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 215.8 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 255.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 227.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 255.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 167.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 303.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 291.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 302.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 241.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 227.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 259.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 324.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 331.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 331.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 204.1 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 224.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 215.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 236.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 222.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 172.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 182.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 255.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 297.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.3 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 222.9 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 191.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 331.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 182.0 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 191.7 |
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 |
---|---|---|---|
Li3BO3 (mp-27275) | 0.6661 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.6492 | 0.063 | 3 |
Na3CoO3 (mp-777919) | 0.6686 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.5979 | 0.000 | 3 |
Mg3WN4 (mp-1030015) | 0.7083 | 0.000 | 3 |
Li3Fe(BO3)2 (mp-779307) | 0.6039 | 0.276 | 4 |
LiZnBO3 (mp-756912) | 0.6123 | 0.046 | 4 |
LiZnBO3 (mp-758855) | 0.5884 | 0.015 | 4 |
Li3Bi(BO3)2 (mp-768797) | 0.5943 | 0.086 | 4 |
Li2Fe2C2O7 (mp-765116) | 0.5888 | 0.088 | 4 |
Li3FePCO7 (mp-769944) | 0.6918 | 0.046 | 5 |
Li3CuAsCO7 (mp-768589) | 0.6127 | 0.067 | 5 |
Li3CuPCO7 (mp-25460) | 0.6842 | 0.040 | 5 |
Li3CrPCO7 (mp-25510) | 0.6794 | 0.074 | 5 |
Li3CrPCO7 (mp-632614) | 0.6705 | 0.074 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv B O |
Final Energy/Atom-6.4002 eV |
Corrected Energy-147.8266 eV
-147.8266 eV = -140.8037 eV (uncorrected energy) - 7.0229 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)