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-2.149 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + SnO2 |
Band Gap1.043 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 203.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 108.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 261.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 295.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 196.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 331.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 270.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 147.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 162.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 284.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 258.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 327.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 196.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 261.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 258.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 130.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 261.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 270.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 162.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 56.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 284.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 65.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 327.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 295.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 324.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 113.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 110.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 331.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 135.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 235.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 295.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 162.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 73.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 110.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 284.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 135.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 258.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 170.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 235.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 284.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 73.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 184.4 |
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 |
---|---|---|---|
Li11Mn13O32 (mp-698600) | 0.1995 | 0.000 | 3 |
Mn2FeO4 (mp-38856) | 0.1875 | 0.014 | 3 |
Cd2SnO4 (mp-675857) | 0.2115 | 0.001 | 3 |
Mn2ZnO4 (mvc-6911) | 0.1962 | 0.124 | 3 |
MgMn2O4 (mvc-6916) | 0.2142 | 0.047 | 3 |
LiMnNbO4 (mp-769557) | 0.1853 | 0.080 | 4 |
LiCoSbO4 (mp-773544) | 0.1855 | 0.000 | 4 |
LiVCoO4 (mp-768052) | 0.1746 | 0.192 | 4 |
LiFeNiO4 (mp-774135) | 0.1940 | 0.039 | 4 |
LiNbFeO4 (mp-774125) | 0.1788 | 0.055 | 4 |
In3S4 (mp-556597) | 0.3562 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.3626 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.3762 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3613 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.3719 | 0.109 | 2 |
Li4Mn3Cr3(SnO8)2 (mp-776805) | 0.3358 | 0.010 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3310 | 0.078 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.3071 | 0.061 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3220 | 0.069 | 5 |
Li4Cr3Co3(SnO8)2 (mp-778219) | 0.3149 | 0.026 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6968 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6990 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6994 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7018 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.7030 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sn_d O |
Final Energy/Atom-6.4866 eV |
Corrected Energy-99.6439 eV
Uncorrected energy = -90.8119 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 2.0 atoms) = -3.3360 eV
Corrected energy = -99.6439 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)