Final Magnetic Moment9.002 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-1.580 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Fe2O3 + LiFeO2 + LiCuO2 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 94.6 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 195.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 200.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 219.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 126.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 234.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 95.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 273.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 157.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 273.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 159.5 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 156.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 273.1 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 151.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 274.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 32.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 224.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 273.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 273.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 156.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 219.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 -1> | 252.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 157.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 283.8 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 156.2 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 195.1 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 151.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 195.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 252.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 346.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 157.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 -1> | 195.1 |
Te2Mo (mp-602) | <1 1 1> | <1 1 -1> | 195.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 258.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 220.7 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 234.1 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 234.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 0> | 273.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 157.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 219.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 223.3 |
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 |
---|---|---|---|
Mn2ZnO4 (mvc-12563) | 0.5138 | 0.782 | 3 |
CaCuO2 (mvc-4867) | 0.4875 | 0.125 | 3 |
MgMn2O4 (mvc-14518) | 0.5198 | 0.277 | 3 |
MgMn2O4 (mp-1003735) | 0.5143 | 0.050 | 3 |
Mg4Cu11O15 (mp-776258) | 0.4681 | 0.079 | 3 |
Li3Ti2Cu3O10 (mp-849652) | 0.5463 | 0.096 | 4 |
Li6CoNi5O12 (mp-868421) | 0.5542 | 0.046 | 4 |
Li3Y3ZrO8 (mp-755289) | 0.4670 | 0.044 | 4 |
Li4Mn2Cu3O10 (mp-849495) | 0.5199 | 0.073 | 4 |
Li2CuSbO5 (mp-753557) | 0.5223 | 0.065 | 4 |
Sr4N3 (mp-685023) | 0.6464 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.5855 | 0.268 | 2 |
Fe3O4 (mp-715275) | 0.6480 | 0.748 | 2 |
Yb2S3 (mp-619061) | 0.5982 | 0.503 | 2 |
Cr3O4 (mp-772696) | 0.6305 | 0.082 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Cu_pv O |
Final Energy/Atom-5.5375 eV |
Corrected Energy-93.0710 eV
Uncorrected energy = -83.0630 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -93.0710 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)