Final Magnetic Moment38.959 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnBO3 + Mn2BO4 + Mn3O4 + Li3B7O12 |
Band Gap0.400 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 239.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 239.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 295.7 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 304.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 118.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 143.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 295.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 118.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.2 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 304.8 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 297.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 239.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 304.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 243.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 237.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 304.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 177.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 335.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 304.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 243.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 304.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 335.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 143.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 287.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 304.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 236.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 143.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 295.7 |
BN (mp-984) | <1 0 0> | <0 1 1> | 266.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 236.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 287.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 297.7 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 304.8 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 243.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 236.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 287.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 335.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 239.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.9 |
MgO (mp-1265) | <1 0 0> | <0 1 -1> | 182.9 |
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 |
---|---|---|---|
Li6B4O9 (mp-768875) | 0.7234 | 0.063 | 3 |
Na3CoO3 (mp-777919) | 0.6127 | 0.127 | 3 |
Li6B4O9 (mp-1020024) | 0.6728 | 0.000 | 3 |
Li5Fe6(BO3)6 (mp-769427) | 0.1700 | 0.049 | 4 |
Li7Mn8(BO3)8 (mp-779356) | 0.1747 | 0.020 | 4 |
Li7Mn8(BO3)8 (mp-778813) | 0.1810 | 0.020 | 4 |
Li11Fe12(BO3)12 (mp-769446) | 0.1877 | 0.007 | 4 |
Li7Fe8(BO3)8 (mp-850450) | 0.1822 | 0.009 | 4 |
Li8MnFe7(BO3)8 (mp-850743) | 0.3053 | 0.017 | 5 |
Li8Mn3Fe5(BO3)8 (mp-775252) | 0.3002 | 0.012 | 5 |
Li8MnFe7(BO3)8 (mp-778892) | 0.2977 | 0.017 | 5 |
Li2MnFe(BO3)2 (mp-778350) | 0.3005 | 0.017 | 5 |
Li8Mn7Fe(BO3)8 (mp-779173) | 0.3051 | 0.003 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B O |
Final Energy/Atom-7.3627 eV |
Corrected Energy-376.3480 eV
-376.3480 eV = -346.0463 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.4468 eV (MP Advanced 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)