Final Magnetic Moment11.998 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-2.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Mn3SbO8 |
Band Gap0.183 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 288.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 224.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 293.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 128.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 160.5 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 200.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 160.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 293.8 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 230.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 192.6 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 153.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 128.4 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 153.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.0 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 288.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 261.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 166.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 307.1 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 230.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 256.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 0> | 153.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 330.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 230.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.9 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 163.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 293.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 229.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.8 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 191.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 163.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 160.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 160.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 73.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 183.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 330.5 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 288.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 32.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 163.8 |
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 |
---|---|---|---|
Li(NiO2)2 (mvc-16803) | 0.3648 | 0.041 | 3 |
Li(NiO2)2 (mp-771532) | 0.3843 | 0.040 | 3 |
Ca(NiO2)2 (mvc-12634) | 0.4066 | 0.009 | 3 |
Cd(CoO2)2 (mp-769705) | 0.3638 | 0.099 | 3 |
Li4Co5O12 (mp-868342) | 0.3745 | 0.118 | 3 |
Li4Mn3(NiO4)3 (mp-762625) | 0.3983 | 0.035 | 4 |
Li2MnNi3O8 (mp-762610) | 0.3367 | 0.096 | 4 |
LiCoCuO4 (mp-764366) | 0.3536 | 0.062 | 4 |
Li2MnCo3O8 (mp-777604) | 0.3972 | 0.037 | 4 |
Li2Mn5(FeO6)2 (mp-762813) | 0.4001 | 0.385 | 4 |
Cr3N4 (mp-1014365) | 0.6213 | 0.268 | 2 |
Ni3O4 (mp-714961) | 0.6296 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.5627 | 0.468 | 2 |
Ni3O4 (mp-656887) | 0.6040 | 0.000 | 2 |
Zr3S4 (mp-684749) | 0.5871 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sb O |
Final Energy/Atom-6.6296 eV |
Corrected Energy-103.3140 eV
Uncorrected energy = -92.8140 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Corrected energy = -103.3140 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)