Final Magnetic Moment0.196 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-1.494 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.245 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCuO2 + Li2MnO3 + 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/m [12] |
Hall-C 2y |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 287.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 135.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 168.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 304.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 311.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 185.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 168.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 266.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 133.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 219.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 339.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 266.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 133.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 168.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 118.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 219.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 202.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 133.5 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 261.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 118.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 253.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 222.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 222.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 219.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 152.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 339.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 84.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 339.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 301.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 222.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 287.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 84.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 222.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 266.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 287.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 168.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 89.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 219.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 133.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.0 |
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 |
---|---|---|---|
Li7Ni9O16 (mp-768059) | 0.1943 | 0.021 | 3 |
Li13Co15O28 (mp-768062) | 0.2159 | 0.115 | 3 |
LiNiO2 (mp-774102) | 0.2214 | 0.060 | 3 |
Li3MnO4 (mp-773369) | 0.2358 | 0.065 | 3 |
LiFeO2 (mp-771995) | 0.2153 | 0.027 | 3 |
Li5Mn2Co5O12 (mp-764942) | 0.1945 | 0.653 | 4 |
Li5Fe2Ni5O12 (mp-771593) | 0.1860 | 0.017 | 4 |
Li10FeNi9O20 (mp-769545) | 0.2040 | 0.004 | 4 |
Li2AlVO4 (mp-770979) | 0.1756 | 0.025 | 4 |
Li5Ti2Co5O12 (mp-763447) | 0.2133 | 0.224 | 4 |
Te2Au (mp-1662) | 0.3469 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4302 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4425 | 0.009 | 2 |
Bi4Te3 (mp-28229) | 0.4778 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3330 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3911 | 0.005 | 5 |
Na (mp-999501) | 0.6935 | 0.116 | 1 |
Sb (mp-632286) | 0.5724 | 0.059 | 1 |
Bi (mp-567379) | 0.7091 | 0.062 | 1 |
Te (mp-570459) | 0.5159 | 0.044 | 1 |
Te (mp-105) | 0.6438 | 0.047 | 1 |
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-5.4008 eV |
Corrected Energy-70.7042 eV
-70.7042 eV = -64.8096 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 1.6809 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)