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-1.852 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + SnO2 |
Band Gap1.219 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 MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
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) | <1 0 1> | <1 0 1> | 127.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 319.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 295.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 184.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 313.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 147.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 258.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 208.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 147.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 295.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 332.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 260.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 332.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 260.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 52.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 295.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 147.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 208.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 147.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 184.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 258.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 208.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 332.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 319.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 184.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 260.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 165.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 295.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 319.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 165.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 184.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 255.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 260.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 258.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 221.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 260.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 319.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 258.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 191.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 184.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 147.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 184.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 208.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 313.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(FeO2)2 (mp-771507) | 0.1845 | 0.057 | 3 |
Li(CoO2)2 (mp-774239) | 0.1858 | 0.130 | 3 |
Mg(CoS2)2 (mvc-16658) | 0.2169 | 0.219 | 3 |
Al2FeO4 (mvc-16216) | 0.2133 | 0.064 | 3 |
Al2FeO4 (mp-36465) | 0.2118 | 0.064 | 3 |
LiAlFeO4 (mp-772390) | 0.1757 | 0.098 | 4 |
LiCrFeO4 (mp-775048) | 0.1970 | 0.904 | 4 |
LiMnAlO4 (mp-770387) | 0.1715 | 0.060 | 4 |
LiFeCoO4 (mp-761785) | 0.2172 | 0.435 | 4 |
LiMnFeO4 (mp-771755) | 0.1953 | 0.284 | 4 |
Fe3O4 (mp-715491) | 0.3335 | 0.017 | 2 |
Fe3O4 (mp-567124) | 0.3355 | 0.017 | 2 |
Cr3N4 (mp-1014358) | 0.3560 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.3342 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.3260 | 0.017 | 2 |
Li4Mn3Ni3(TeO8)2 (mp-770951) | 0.3276 | 0.002 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3156 | 0.197 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.3090 | 0.063 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.3102 | 0.055 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3146 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6106 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5997 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6060 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6046 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6106 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Sn_d O |
Final Energy/Atom-5.8686 eV |
Corrected Energy-181.8637 eV
Uncorrected energy = -164.3197 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -181.8637 eV
|
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)