Final Magnetic Moment9.000 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-1.847 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3MnO3 + KLiMnO2 + Li2O |
Band Gap0.123 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 293.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 239.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 254.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 184.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 254.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 184.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 241.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 203.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 307.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 254.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 305.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 319.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 203.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 152.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 152.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 305.5 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 254.6 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 254.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 305.5 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 232.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 203.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 307.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 116.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 116.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 152.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 319.4 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 307.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 152.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 319.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 305.5 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 307.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 254.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 239.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 152.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 254.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 239.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 97.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 263.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 116.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 152.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 319.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 254.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 184.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 293.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 307.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 184.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 307.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 305.5 |
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 |
---|---|---|---|
Hg3(ClO)2 (mp-540645) | 0.6630 | 0.005 | 3 |
Cu7PSe6 (mp-676863) | 0.6543 | 0.079 | 3 |
Ba3(BrO)2 (mp-771008) | 0.6249 | 0.045 | 3 |
Ag7AsS6 (mp-15077) | 0.6814 | 0.003 | 3 |
Ba3(ClO)2 (mp-779498) | 0.6510 | 0.047 | 3 |
Na6U2Mo4O21 (mp-704703) | 0.7151 | 0.004 | 4 |
Ag2Bi2S3Cl2 (mp-559071) | 0.7175 | 0.000 | 4 |
K8Li13(FeO4)4 (mp-763525) | 0.6812 | 0.057 | 4 |
Na2Li3FeO4 (mp-560846) | 0.7421 | 0.152 | 4 |
Na2Li3FeO4 (mp-649178) | 0.7443 | 0.152 | 4 |
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-5.0243 eV |
Corrected Energy-228.9795 eV
-228.9795 eV = -211.0194 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)
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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)