Final Magnetic Moment0.044 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.021 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnBO3 + Li8MnFe7(BO3)8 |
Band Gap2.922 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 285.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 170.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 253.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 204.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 222.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 317.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 285.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 285.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 102.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 86.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 253.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 253.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 285.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 285.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 222.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 260.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 158.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 260.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 158.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 348.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 173.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 260.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 253.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 285.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 285.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 285.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 95.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 253.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 285.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 285.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 -1> | 285.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 222.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 170.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 253.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 317.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2MnF4 (mp-764846) | 0.6981 | 0.062 | 3 |
Li3BO3 (mp-27275) | 0.6068 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.7050 | 0.063 | 3 |
Na3CoO3 (mp-777919) | 0.4328 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.7195 | 0.000 | 3 |
LiNiBO3 (mp-761322) | 0.3226 | 0.032 | 4 |
LiCrBO3 (mp-770242) | 0.2652 | 0.050 | 4 |
LiFeBO3 (mp-777711) | 0.3300 | 0.000 | 4 |
LiMnBO3 (mp-769813) | 0.0861 | 0.006 | 4 |
LiFeBO3 (mp-783910) | 0.3369 | 0.652 | 4 |
Li8Mn5Fe3(BO3)8 (mp-780799) | 0.0415 | 0.056 | 5 |
Li8Mn7Fe(BO3)8 (mp-779854) | 0.0408 | 0.003 | 5 |
Li4Mn3Fe(BO3)4 (mp-779789) | 0.0415 | 0.006 | 5 |
Li8Mn7Fe(BO3)8 (mp-779175) | 0.0349 | 0.003 | 5 |
Li8Mn5Fe3(BO3)8 (mp-779765) | 0.0364 | 0.052 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv B O |
Final Energy/Atom-6.2120 eV |
Corrected Energy-330.5805 eV
-330.5805 eV = -298.1745 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 15.5511 eV (MP Advanced 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)