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 OrderingAFM |
Formation Energy / Atom-2.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeBO3 |
Band Gap3.242 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 292.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 278.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 256.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 292.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 196.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 293.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 147.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 183.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 170.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 306.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 270.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 125.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 166.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 292.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 146.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 146.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 292.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 219.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 270.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 183.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 183.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 270.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 341.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 111.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 125.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 183.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 209.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 183.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 113.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.4 |
BN (mp-984) | <0 0 1> | <0 1 1> | 222.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 56.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 222.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 170.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 227.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 219.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 292.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 183.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 167.5 |
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 |
---|---|---|---|
Ca3MoN3 (mp-1080844) | 0.5245 | 0.000 | 3 |
Sr3WN3 (mp-1029655) | 0.5516 | 0.000 | 3 |
Na4ReN3 (mp-10419) | 0.5584 | 0.000 | 3 |
Na3BO3 (mp-30975) | 0.5376 | 0.000 | 3 |
Ca3MoN3 (mp-1029719) | 0.5279 | 0.000 | 3 |
LiMnCO4 (mp-762187) | 0.5664 | 0.392 | 4 |
NaAg(CO2)2 (mp-985593) | 0.5630 | 0.135 | 4 |
Li2Ni(CO3)2 (mp-767744) | 0.5482 | 0.058 | 4 |
Li2Co(CO3)2 (mp-767175) | 0.5735 | 0.023 | 4 |
LiMnBO3 (mp-769939) | 0.4229 | 0.094 | 4 |
LiCuHCO4 (mp-769201) | 0.6725 | 0.084 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv B O |
Final Energy/Atom-6.8454 eV |
Corrected Energy-183.6500 eV
-183.6500 eV = -164.2905 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 8.4275 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)