Final Magnetic Moment10.950 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-2.322 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Mn5O12 + TiO2 + Li2MnO3 + CuO |
Band Gap0.103 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 MauguinCm [8] |
HallC 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 282.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 246.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 164.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 298.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 115.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 226.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 164.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 164.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 56.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 226.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 169.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 282.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 198.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 169.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 339.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 226.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 297.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 257.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 297.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 297.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 298.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 56.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 119.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 339.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 164.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 238.4 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 231.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 282.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 228.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 297.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 257.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 231.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 82.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 339.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 178.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 164.4 |
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 |
---|---|---|---|
Fe2CuO4 (mp-705659) | 0.2930 | 0.589 | 3 |
Mg(MoO2)2 (mvc-6124) | 0.2873 | 0.200 | 3 |
Ca(WO2)2 (mvc-10243) | 0.3006 | 0.458 | 3 |
Zn(MoO2)2 (mvc-6365) | 0.2691 | 0.209 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2958 | 0.499 | 3 |
Li4Nb3Fe5O16 (mp-770110) | 0.1822 | 0.078 | 4 |
Li4Mn5Nb3O16 (mp-773388) | 0.1674 | 0.724 | 4 |
Li4Co3Sb5O16 (mp-770677) | 0.1803 | 0.057 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.1451 | 0.230 | 4 |
Li2Mn3CuO8 (mp-772456) | 0.1600 | 0.248 | 4 |
Si3N4 (mp-641539) | 0.5014 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4567 | 0.208 | 2 |
Fe3O4 (mp-650112) | 0.5091 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.5292 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.5312 | 0.037 | 2 |
Li4V3Cr3(TeO8)2 (mp-769563) | 0.2134 | 0.039 | 5 |
Li4Nb3Fe3(NiO8)2 (mp-775068) | 0.2271 | 0.118 | 5 |
Li4Co3Cu3(TeO8)2 (mp-766631) | 0.2291 | 0.022 | 5 |
Li4Co3Cu2Sb3O16 (mp-763275) | 0.1481 | 0.147 | 5 |
Li4V3Sn3(TeO8)2 (mp-775654) | 0.2195 | 0.087 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv Cu_pv O |
Final Energy/Atom-6.9615 eV |
Corrected Energy-211.2021 eV
-211.2021 eV = -194.9229 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.0426 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)