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 OrderingAFM |
Formation Energy / Atom-2.078 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.364 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + LiF |
Band Gap2.068 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 MauguinCc [9] |
HallC 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 251.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 301.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 108.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 162.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 162.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 290.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 216.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 290.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 147.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 221.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 162.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 162.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 200.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 270.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 160.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 325.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 162.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 241.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 162.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 241.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 200.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 301.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 270.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 270.9 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 221.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 270.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 50.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 290.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 241.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 251.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 270.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 200.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 200.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 162.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 301.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 214.4 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 270.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 270.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 162.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 200.9 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 295.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 290.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 214.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 100.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 50.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 270.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 54.2 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 221.6 |
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 |
---|---|---|---|
Li7Fe5O12 (mp-771617) | 0.2259 | 0.016 | 3 |
Li3SbS4 (mp-752426) | 0.2307 | 0.062 | 3 |
Li7Co5O12 (mp-773208) | 0.2232 | 0.113 | 3 |
Li7V5O12 (mp-776654) | 0.2142 | 0.035 | 3 |
Li7Ni5O12 (mp-771927) | 0.2242 | 0.036 | 3 |
Li5Co5O9F (mp-764040) | 0.2238 | 0.141 | 4 |
Li4MnO2F3 (mp-766927) | 0.2305 | 0.080 | 4 |
Li2MnCrO4 (mp-773293) | 0.2299 | 0.012 | 4 |
Li2FeO2F (mp-776712) | 0.1531 | 0.102 | 4 |
Li5Mn3(SnO5)2 (mp-771223) | 0.2105 | 0.017 | 4 |
Te2Au (mp-1662) | 0.5215 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.2926 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4750 | 0.009 | 2 |
BaO (mp-776658) | 0.5493 | 0.019 | 2 |
Te2Au (mp-567525) | 0.4933 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4883 | 0.005 | 5 |
Sb (mp-632286) | 0.6694 | 0.059 | 1 |
Bi (mp-567379) | 0.7359 | 0.062 | 1 |
Te (mp-570459) | 0.6306 | 0.044 | 1 |
Te (mp-105) | 0.7428 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.3222 eV |
Corrected Energy-144.2837 eV
-144.2837 eV = -127.7334 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)