Final Magnetic Moment7.000 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-1.883 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn(CO3)2 + MnO2 |
Band Gap0.450 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 259.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 237.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 118.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 168.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 259.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 118.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 177.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 296.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 206.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 59.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 144.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 296.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 86.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 299.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 86.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 237.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 59.3 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 144.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 259.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 177.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 296.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 177.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 237.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 259.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 296.3 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 86.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 259.3 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 259.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 237.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 296.3 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 144.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 86.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 103.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 177.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 296.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 239.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 299.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 296.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 237.1 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 172.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 299.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 118.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 299.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 259.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 296.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 237.1 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 86.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 296.3 |
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 |
---|---|---|---|
Mg2B2O5 (mp-18256) | 0.4418 | 0.000 | 3 |
Mg2B2O5 (mp-5547) | 0.4324 | 0.000 | 3 |
Co2B2O5 (mp-510055) | 0.4344 | 0.315 | 3 |
Mg2B2O5 (mp-560772) | 0.4533 | 0.002 | 3 |
Fe2B2O5 (mp-19333) | 0.4505 | 0.000 | 3 |
LiMn2(CO4)2 (mp-762184) | 0.1681 | 0.071 | 4 |
Li2Mn(BO3)2 (mp-779312) | 0.5142 | 0.177 | 4 |
LiV2(CO4)2 (mp-763553) | 0.3441 | 0.136 | 4 |
LiV(CO3)2 (mp-763116) | 0.4910 | 0.078 | 4 |
Li2V(CO3)2 (mp-765106) | 0.4523 | 0.095 | 4 |
V7O13 (mp-715598) | 0.7231 | 0.143 | 2 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.7391 | 0.216 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv C O |
Final Energy/Atom-7.2134 eV |
Corrected Energy-410.4237 eV
Uncorrected energy = -375.0957 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -410.4237 eV
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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)