Final Magnetic Moment0.109 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density5.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeSbO4 + Fe(SbO3)2 + Fe(SbO2)2 + LiSbO3 |
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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 147.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 206.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 144.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 241.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 241.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 202.7 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 155.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.7 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 52.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 283.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 121.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 88.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 202.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 88.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 241.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 269.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 144.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.6 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 52.0 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 134.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 214.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 259.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 257.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 176.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 162.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 241.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 289.6 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 144.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 283.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 324.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 88.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 265.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 207.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 342.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 162.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 88.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 337.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 207.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 88.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 299.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 256.8 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 207.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 128.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 322.2 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 207.9 |
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 |
---|---|---|---|
MnSnO3 (mp-691106) | 0.2674 | 0.022 | 3 |
Li3Fe5O12 (mp-773247) | 0.2374 | 0.139 | 3 |
LiCuF3 (mp-758052) | 0.2574 | 0.012 | 3 |
LiVF3 (mp-765545) | 0.2783 | 0.231 | 3 |
ZnSnO3 (mp-13334) | 0.2687 | 0.041 | 3 |
LiV2CrO6 (mp-865139) | 0.1946 | 0.079 | 4 |
Li3Nb4ZnO12 (mp-756376) | 0.2396 | 0.038 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.0896 | 0.064 | 4 |
Li3Ni(SbO3)4 (mp-849457) | 0.1273 | 0.065 | 4 |
Mg2TaWO6 (mvc-5863) | 0.2368 | 0.100 | 4 |
Fe2O3 (mp-777192) | 0.4016 | 0.732 | 2 |
Mn2O3 (mp-565203) | 0.3530 | 0.000 | 2 |
Mn2O3 (mp-542877) | 0.3778 | 0.007 | 2 |
Mn2O3 (mp-562091) | 0.3896 | 0.007 | 2 |
Cu2O3 (mp-771359) | 0.3694 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.1654 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.2702 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.2254 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.3701 | 0.031 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.3867 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Sb O |
Final Energy/Atom-5.9494 eV |
Corrected Energy-258.9762 eV
Uncorrected energy = -237.9762 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -258.9762 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)