Final Magnetic Moment0.069 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.801 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAgF4 + AgF2 |
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 MauguinP321 [150] |
HallP 3 2" |
Point Group32 |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 215.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 179.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 268.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 313.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 313.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 224.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 313.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 313.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 174.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 155.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 224.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 310.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 232.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 313.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 313.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 268.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 298.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 313.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 223.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 313.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 261.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 313.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 134.4 |
Al (mp-134) | <1 1 1> | <1 1 0> | 310.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 313.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 310.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 224.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 313.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 74.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 74.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 261.2 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 313.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 89.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 224.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 87.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 223.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 261.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 155.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 313.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 149.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 223.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 155.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnF4 (mp-776670) | 0.3320 | 0.007 | 3 |
LiMn2F6 (mp-767252) | 0.3422 | 0.015 | 3 |
LiFeF4 (mp-778347) | 0.3264 | 0.475 | 3 |
Mn(SbO3)2 (mp-25043) | 0.3272 | 0.000 | 3 |
NbVO4 (mp-767016) | 0.3171 | 0.003 | 3 |
LiCo3(OF3)2 (mp-849697) | 0.3786 | 0.110 | 4 |
AlCo(WO4)2 (mvc-670) | 0.3660 | 0.185 | 4 |
AlNi(WO4)2 (mvc-694) | 0.3570 | 0.177 | 4 |
YRe(WO4)2 (mvc-853) | 0.3668 | 0.331 | 4 |
AlCu(WO4)2 (mvc-647) | 0.3665 | 0.084 | 4 |
TiO2 (mp-775938) | 0.4356 | 0.039 | 2 |
Fe2N (mp-684744) | 0.4801 | 0.151 | 2 |
Rb2O (mp-755459) | 0.4973 | 0.018 | 2 |
CaCl2 (mp-571642) | 0.4885 | 0.001 | 2 |
CuF2 (mp-1229) | 0.4327 | 0.000 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6462 | 0.058 | 5 |
SrLaMnRuO6 (mp-39239) | 0.6742 | 0.093 | 5 |
LaMnZnFeO6 (mvc-8951) | 0.6451 | 0.178 | 5 |
SrLaMnRuO6 (mp-690590) | 0.7032 | 0.093 | 5 |
LaZnFeCoO6 (mvc-9020) | 0.6468 | 0.387 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.5891 eV |
Corrected Energy-96.9070 eV
-96.9070 eV = -96.9070 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)