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 OrderingFiM |
Formation Energy / Atom-2.357 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + LiFe(CO3)2 + FeCO3 + Li3PO4 |
Band Gap1.180 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%)
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] |
---|---|---|---|
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 296.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 267.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 212.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 254.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 273.1 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 148.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 230.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 296.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 218.5 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 183.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 297.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 218.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 296.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 164.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 305.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 98.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 230.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 305.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 122.3 |
C (mp-66) | <1 0 0> | <0 1 1> | 214.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 164.8 |
C (mp-66) | <1 1 1> | <0 1 0> | 339.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 296.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 222.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 230.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 263.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 296.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 164.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 222.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 236.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 331.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 329.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 169.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 66.3 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 206.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 197.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 127.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 169.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 66.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 214.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 197.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 127.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 -1> | 236.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 263.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 297.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 362.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 164.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 107.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 329.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 122.3 |
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 |
---|---|---|---|
Li3Fe3(BO3)4 (mp-767662) | 0.5689 | 0.362 | 4 |
Li9V12Te7O48 (mp-849282) | 0.6360 | 0.057 | 4 |
CoCu2(BO3)2 (mp-620325) | 0.6906 | 0.214 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6552 | 0.092 | 4 |
MgMnPO5 (mvc-3301) | 0.6892 | 0.050 | 4 |
Li5Fe2P2(CO7)2 (mp-770204) | 0.1514 | 0.210 | 5 |
Li2FePCO7 (mp-770167) | 0.2575 | 0.160 | 5 |
Li5Mn2P2(CO7)2 (mp-770157) | 0.2355 | 0.104 | 5 |
Li5Fe2P2(CO7)2 (mp-770060) | 0.2689 | 0.160 | 5 |
Li3VPCO7 (mp-767894) | 0.2641 | 0.153 | 5 |
Li12V3FeP4(CO7)4 (mp-767693) | 0.2622 | 0.061 | 6 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.2686 | 0.036 | 6 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.2752 | 0.095 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.2723 | 0.047 | 6 |
Li6VCoP2(CO7)2 (mp-767294) | 0.2530 | 0.056 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P C O |
Final Energy/Atom-6.7464 eV |
Corrected Energy-367.9186 eV
-367.9186 eV = -337.3224 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)