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-1.798 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnO3 + CuO |
Band Gap0.000 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 203.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 347.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 248.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 316.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 63.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 316.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 272.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 194.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 149.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 218.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 350.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 315.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 272.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 248.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 252.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 218.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 272.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 198.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 272.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 272.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 63.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 316.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 347.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 198.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 126.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 316.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 272.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 254.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 252.4 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 252.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 151.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 272.5 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 254.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 155.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 148.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.9 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 254.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 99.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 99.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 272.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 194.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 194.6 |
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 |
---|---|---|---|
Mg7Cu17O24 (mp-758051) | 0.4037 | 0.057 | 3 |
Mg4Cu11O15 (mp-758194) | 0.3639 | 0.079 | 3 |
Mg2Cu5O7 (mp-757254) | 0.3793 | 0.077 | 3 |
LiCr3O4 (mp-774235) | 0.3594 | 0.134 | 3 |
MgCu2O3 (mp-27226) | 0.4657 | 0.053 | 3 |
Li5Mn2Cu5O12 (mp-764735) | 0.3160 | 0.122 | 4 |
Li5Ti2Cu5O12 (mp-770793) | 0.2843 | 0.101 | 4 |
Li5Cr2Cu5O12 (mp-773227) | 0.3155 | 0.088 | 4 |
Li4Y3MnO8 (mp-771863) | 0.3342 | 0.057 | 4 |
Li3Nb(CuO2)4 (mp-755755) | 0.3364 | 0.120 | 4 |
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-5.8456 eV |
Corrected Energy-102.5098 eV
-102.5098 eV = -93.5297 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3617 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)