Final Magnetic Moment1.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK11LiMn4O16 + K3MnO3 + Li2MnO3 + Li2O |
Band Gap0.542 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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 313.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 198.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 235.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 297.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 179.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 148.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 299.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 299.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 247.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 117.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 347.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 299.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 148.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 299.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 297.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 297.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 179.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 293.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 235.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 247.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 235.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 179.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 297.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 49.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 179.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 229.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 299.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 179.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 235.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 299.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 347.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 293.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 347.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 347.0 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 235.1 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 203.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 347.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 198.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 239.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 179.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 179.7 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 313.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 247.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 247.8 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 235.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 179.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 179.7 |
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 |
---|---|---|---|
TaAg7S6 (mp-674352) | 0.7089 | 0.047 | 3 |
Ag8Ge3O10 (mp-679950) | 0.6730 | 0.022 | 3 |
Ba3(BrO)2 (mp-771008) | 0.6594 | 0.045 | 3 |
Na15Re7N19 (mp-1029650) | 0.5928 | 0.000 | 3 |
Ba3(ClO)2 (mp-779498) | 0.6614 | 0.047 | 3 |
K8Li9Mn4O16 (mp-763768) | 0.6814 | 0.036 | 4 |
K8Li13(FeO4)4 (mp-763525) | 0.5149 | 0.057 | 4 |
K4Li5(FeO4)2 (mp-763502) | 0.3040 | 0.219 | 4 |
K8Li9Cr4O16 (mp-850924) | 0.5759 | 0.059 | 4 |
K8Li9(FeO4)4 (mp-762898) | 0.5617 | 0.028 | 4 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.7193 | 0.043 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.7386 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.7225 | 0.033 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.7345 | 0.043 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: K_sv Li_sv Mn_pv O |
Final Energy/Atom-5.0949 eV |
Corrected Energy-211.2688 eV
Uncorrected energy = -193.6048 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -211.2688 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)