Final Magnetic Moment20.000 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-1.832 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + FeCuO2 |
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> | 179.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 107.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 302.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 201.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 287.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 323.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 252.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 179.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 215.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 306.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 215.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 101.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 323.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 215.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 153.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 263.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 287.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 143.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 201.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 251.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 255.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 204.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 201.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 160.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 302.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 309.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 107.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 160.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 187.4 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 187.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 36.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 50.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 359.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 287.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 153.3 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 287.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 287.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 255.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 179.8 |
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 |
---|---|---|---|
Li2PdO3 (mp-760483) | 0.1958 | 0.000 | 3 |
Li3Ni5O8 (mp-771980) | 0.1974 | 0.012 | 3 |
LiMn3O4 (mp-691135) | 0.1978 | 0.020 | 3 |
Li5Ti3O8 (mp-756645) | 0.1729 | 0.022 | 3 |
LiMn3O4 (mp-34650) | 0.1706 | 0.020 | 3 |
Li3Cr(FeO2)4 (mp-769807) | 0.1571 | 1.172 | 4 |
Li3MnV4O8 (mp-775779) | 0.1494 | 0.073 | 4 |
Li2CoSnO4 (mp-775112) | 0.1516 | 0.018 | 4 |
Li3V(FeO2)4 (mp-771108) | 0.1539 | 0.505 | 4 |
Li3Fe4SnO8 (mp-769833) | 0.1349 | 0.034 | 4 |
LiTe3 (mp-27466) | 0.2467 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2983 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2595 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2698 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.1668 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6185 | 0.005 | 5 |
Hg (mp-982872) | 0.3752 | 0.020 | 1 |
Se (mp-7755) | 0.4216 | 0.181 | 1 |
Te (mp-10654) | 0.4201 | 0.047 | 1 |
Te (mp-105) | 0.3342 | 0.047 | 1 |
P (mp-53) | 0.4409 | 0.144 | 1 |
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-6.0030 eV |
Corrected Energy-112.5988 eV
-112.5988 eV = -96.0485 eV (uncorrected energy) - 10.9320 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)