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-2.114 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + Li2CO3 |
Band Gap3.421 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 0 0> | <0 1 1> | 219.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 109.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 268.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 189.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 109.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 126.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 268.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 268.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 189.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 195.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 189.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 268.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 189.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 178.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 268.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 252.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 315.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 89.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 195.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 189.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 268.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 189.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 315.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 195.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 189.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 315.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 109.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 315.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 89.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 189.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 195.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 315.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 315.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 252.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 126.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 268.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 126.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 109.5 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 219.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 189.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 63.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 189.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 315.7 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2BO4 (mp-32009) | 0.5562 | 0.000 | 3 |
Fe2BO4 (mp-505613) | 0.6839 | 0.007 | 3 |
Na3CoO3 (mp-774087) | 0.6534 | 0.213 | 3 |
Na4ReN3 (mp-10419) | 0.6617 | 0.000 | 3 |
Fe2BO4 (mp-565898) | 0.6968 | 0.007 | 3 |
Li2Fe2C2O7 (mp-762003) | 0.4547 | 0.416 | 4 |
Li2Mn(CO3)2 (mp-767444) | 0.4825 | 0.053 | 4 |
Li2Co(CO3)2 (mp-767036) | 0.4379 | 0.059 | 4 |
Li2Co(CO3)2 (mp-767175) | 0.2799 | 0.023 | 4 |
LiMnBO3 (mp-769939) | 0.4763 | 0.094 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.4121 | 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-7.1341 eV |
Corrected Energy-337.0602 eV
Uncorrected energy = -313.9002 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -337.0602 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)