Final Magnetic Moment2.005 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-2.641 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAgF4 + LiF |
Band Gap0.358 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | <0 0 1> | 216.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 278.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 216.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 339.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 271.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 271.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 278.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 271.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 271.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 216.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 156.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 339.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 339.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 216.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 216.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 339.8 |
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 |
---|---|---|---|
Li2CdCl4 (mp-38008) | 0.2135 | 0.010 | 3 |
MgCr2O4 (mvc-11628) | 0.2383 | 1.995 | 3 |
Mg(WO2)2 (mvc-6926) | 0.2031 | 0.499 | 3 |
Zn(WO2)2 (mvc-6974) | 0.1968 | 0.516 | 3 |
Ni(RhO2)2 (mp-636519) | 0.2261 | 0.086 | 3 |
Li2FeOF3 (mp-780824) | 0.2678 | 0.073 | 4 |
CaYbInS4 (mp-541277) | 0.2751 | 0.167 | 4 |
Li2Fe3BiO8 (mp-770385) | 0.2754 | 0.014 | 4 |
LiNi2OF3 (mp-765527) | 0.2445 | 0.093 | 4 |
Li2VOF3 (mp-765855) | 0.2463 | 0.064 | 4 |
Fe3O4 (mp-715490) | 0.3004 | 0.089 | 2 |
Fe3O4 (mp-542433) | 0.3004 | 0.072 | 2 |
Cr3N4 (mp-1014358) | 0.3132 | 0.227 | 2 |
Fe3O4 (mp-715558) | 0.3015 | 0.076 | 2 |
Fe3O4 (mp-715811) | 0.3024 | 0.076 | 2 |
Li4Ti3Ni2Sn3O16 (mp-767702) | 0.3501 | 0.084 | 5 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.3410 | 0.029 | 5 |
Li4Ti3V2Sn3O16 (mp-777421) | 0.3482 | 0.099 | 5 |
Li4Fe3Co3(SnO8)2 (mp-793779) | 0.3340 | 0.052 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3509 | 0.831 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-4.3369 eV |
Corrected Energy-60.7164 eV
-60.7164 eV = -60.7164 eV (uncorrected energy)
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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)