Final Magnetic Moment2.072 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-1.935 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.212 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCuO2 + LiMnO2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 243.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 273.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 63.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 253.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 303.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 143.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 162.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 189.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 189.5 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 287.9 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 143.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 215.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 143.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 104.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 341.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 243.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 287.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 303.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 303.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 305.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 253.8 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 254.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 143.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 208.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 317.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 189.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 317.3 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 208.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 151.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 287.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 189.5 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 243.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 189.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 341.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 152.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 189.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 265.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 265.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.6 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 215.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 265.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 190.4 |
BN (mp-984) | <1 0 1> | <0 1 1> | 81.2 |
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 |
---|---|---|---|
Li8Fe7O15 (mp-767292) | 0.2832 | 0.617 | 3 |
Li13Ni15O28 (mp-769435) | 0.2879 | 0.005 | 3 |
LiNiO2 (mp-764767) | 0.2797 | 0.053 | 3 |
LiCr2O3 (mp-769787) | 0.2757 | 0.078 | 3 |
NaNi3O4 (mp-765614) | 0.2951 | 0.270 | 3 |
Li4Mn3SnO8 (mp-771849) | 0.2430 | 0.032 | 4 |
Li4Mn3VO8 (mp-773098) | 0.2229 | 0.268 | 4 |
Li3Mn4CoO8 (mp-772690) | 0.1835 | 0.023 | 4 |
Li4FeNi3O8 (mp-765712) | 0.2441 | 0.179 | 4 |
Li3Mn4NiO8 (mp-772251) | 0.1958 | 0.024 | 4 |
Te2Au (mp-1662) | 0.5021 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3927 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4005 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.4927 | 0.129 | 2 |
Te2Au (mp-567525) | 0.5071 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4819 | 0.139 | 5 |
Sb (mp-632286) | 0.6205 | 0.059 | 1 |
Bi (mp-567379) | 0.7412 | 0.059 | 1 |
Bi (mp-23152) | 0.7346 | 0.000 | 1 |
Te (mp-570459) | 0.6153 | 0.044 | 1 |
Te (mp-105) | 0.6568 | 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-6.4111 eV |
Corrected Energy-114.9198 eV
-114.9198 eV = -102.5780 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)