Final Magnetic Moment28.000 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-2.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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 ToLiBO2 + Mn2BO4 + LiMnBO3 |
Band Gap0.143 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 281.3 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 85.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 222.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 281.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 288.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 210.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 215.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 224.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 352.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 277.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 222.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 256.7 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 215.7 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 143.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 352.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 320.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 245.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 256.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 277.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 245.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 307.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 210.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 277.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 352.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 288.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 224.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 352.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 222.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 307.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 277.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 245.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 277.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 297.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 277.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 184.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 170.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 288.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 277.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 277.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 288.8 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 215.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 187.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 256.7 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 210.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 256.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Mn3(BO3)3 (mp-850980) | 0.0898 | 0.053 | 4 |
Li2Mn3(BO3)3 (mp-853195) | 0.1475 | 0.053 | 4 |
Li2Mn3(BO3)3 (mp-777139) | 0.0971 | 0.051 | 4 |
Li2Mn3(BO3)3 (mp-780512) | 0.1432 | 0.053 | 4 |
Li3Mn4(BO3)4 (mp-781598) | 0.1394 | 0.040 | 4 |
RbFe5O8 (mp-770482) | 0.7469 | 0.160 | 3 |
Li6B4O9 (mp-768875) | 0.6214 | 0.063 | 3 |
Li3CrO4 (mp-763703) | 0.7249 | 0.072 | 3 |
Li6B4O9 (mp-1020024) | 0.6267 | 0.000 | 3 |
Li4MnFe3(BO3)4 (mp-778654) | 0.6433 | 0.003 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.4781 | 0.048 | 5 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.4915 | 0.068 | 5 |
Li8MnFe7(BO3)8 (mp-780443) | 0.6417 | 0.001 | 5 |
Li4MnFe3(BO3)4 (mp-779067) | 0.6418 | 0.003 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B O |
Final Energy/Atom-7.4301 eV |
Corrected Energy-275.3482 eV
-275.3482 eV = -252.6219 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 10.0851 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)