Final Magnetic Moment1.012 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-1.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.248 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(Cu3O4)2 + Li4Mn5O12 + MnO2 |
Band Gap0.113 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 281.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 281.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 337.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 222.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 168.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 337.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 337.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 281.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 225.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 281.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 281.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 117.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 58.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 281.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 111.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 168.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 243.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 281.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 234.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 337.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 234.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 293.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 234.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 176.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 111.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 281.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 225.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 293.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 111.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 222.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 234.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 281.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 281.3 |
C (mp-66) | <1 1 0> | <0 1 1> | 162.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 176.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 281.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.7 |
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 |
---|---|---|---|
Li3Fe3O8 (mp-771620) | 0.2743 | 0.103 | 3 |
Fe2CuO4 (mp-705659) | 0.2988 | 0.589 | 3 |
Li3Mn3O8 (mp-771745) | 0.2642 | 0.311 | 3 |
Zn(MoO2)2 (mvc-6365) | 0.2821 | 0.206 | 3 |
Zn(WO2)2 (mvc-10423) | 0.3108 | 0.322 | 3 |
Li4Mn5Nb3O16 (mp-773388) | 0.2541 | 0.724 | 4 |
Li6Cr3Sb3O16 (mp-773191) | 0.2500 | 0.077 | 4 |
Li4Mn5Sb3O16 (mp-769848) | 0.2467 | 0.112 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.2282 | 0.230 | 4 |
LiFe2OF3 (mp-764616) | 0.2516 | 0.085 | 4 |
Si3N4 (mp-641539) | 0.4213 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3718 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.5124 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.5006 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.5135 | 0.785 | 2 |
Li4V3Cr3(TeO8)2 (mp-769563) | 0.1924 | 0.039 | 5 |
Li4Cr3Sn3(SbO8)2 (mp-775092) | 0.2183 | 0.070 | 5 |
Li4Mn2Nb3V3O16 (mp-762830) | 0.2084 | 0.237 | 5 |
Li4Ti3Mn3(CuO8)2 (mp-781494) | 0.1600 | 0.082 | 5 |
Li4Mn3Cr3(CoO8)2 (mp-778285) | 0.1915 | 0.079 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cu_pv O |
Final Energy/Atom-6.2244 eV |
Corrected Energy-195.2838 eV
Uncorrected energy = -174.2838 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 6.0 atoms) = -10.0080 eV
Corrected energy = -195.2838 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)