Final Magnetic Moment6.004 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-2.328 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeCO3 + NiCO3 + Li3PO4 |
Band Gap3.149 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 161.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 122.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 306.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 291.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 122.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 193.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 258.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 166.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 222.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 210.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 245.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 208.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 233.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 208.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 197.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 290.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 355.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 161.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 355.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 328.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 122.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 333.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 222.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 328.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 323.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 355.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 245.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 208.3 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 148.2 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 296.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 250.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 245.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 166.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 258.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 161.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 197.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 183.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 64.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 61.3 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 306.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 208.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 275.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 273.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 208.3 |
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) | 0.6665 | 0.362 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.7045 | 0.053 | 4 |
Li9V12Te7O48 (mp-849282) | 0.7004 | 0.057 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.6923 | 0.002 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6877 | 0.092 | 4 |
Li3VPCO7 (mp-861720) | 0.2246 | 0.277 | 5 |
Li3CoPCO7 (mp-767912) | 0.1657 | 0.173 | 5 |
Li3VPCO7 (mp-767894) | 0.1379 | 0.153 | 5 |
Li3NiPCO7 (mp-767883) | 0.1454 | 0.096 | 5 |
Li3VPCO7 (mp-767879) | 0.1980 | 0.172 | 5 |
Li12FeNi3P4(CO7)4 (mp-767731) | 0.0606 | 0.036 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.1111 | 0.132 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.0804 | 0.046 | 6 |
Li6CoNiP2(CO7)2 (mp-767291) | 0.0985 | 0.038 | 6 |
Li6MnVP2(CO7)2 (mp-767281) | 0.1039 | 0.095 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv P C O |
Final Energy/Atom-6.5403 eV |
Corrected Energy-184.7768 eV
-184.7768 eV = -170.0477 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 4.8970 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)