Final Magnetic Moment1.326 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-1.939 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.483 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Li2FeO3 |
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%)
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) | <0 0 1> | <0 0 1> | 265.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 172.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 194.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 265.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 259.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 231.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 231.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 353.7 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 261.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 324.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 287.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 194.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 289.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 324.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 57.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 231.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 231.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 353.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 353.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 324.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 289.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 206.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 88.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 117.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 88.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 206.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 230.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 265.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 206.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 -1 0> | 289.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 231.3 |
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 |
---|---|---|---|
Na3Ni2O5 (mp-764271) | 0.3851 | 0.041 | 3 |
Li3CrO4 (mp-770728) | 0.4111 | 0.068 | 3 |
Na3BiO4 (mp-27345) | 0.3908 | 0.000 | 3 |
Na2MnO3 (mp-764565) | 0.4069 | 0.000 | 3 |
Na2RuO3 (mp-556058) | 0.3836 | 0.001 | 3 |
Li9Fe5(SiO8)2 (mp-767668) | 0.4045 | 0.061 | 4 |
Li9Cr5(SiO8)2 (mp-761419) | 0.3984 | 0.061 | 4 |
Li6TiFe5O12 (mp-868572) | 0.4083 | 0.053 | 4 |
Li7Si2(NiO4)3 (mp-761346) | 0.3961 | 0.064 | 4 |
Li7Mn3(SiO6)2 (mp-767011) | 0.3752 | 0.188 | 4 |
NaTe3 (mp-28478) | 0.6111 | 0.000 | 2 |
Te2Au (mp-571547) | 0.5292 | 0.010 | 2 |
MoC (mp-15798) | 0.6027 | 0.255 | 2 |
TiAs (mp-1822) | 0.6684 | 0.000 | 2 |
BaO (mp-776658) | 0.4030 | 0.019 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5975 | 0.139 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O |
Final Energy/Atom-5.3040 eV |
Corrected Energy-197.3637 eV
-197.3637 eV = -169.7290 eV (uncorrected energy) - 16.3980 eV (MP Advanced Correction) - 11.2366 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)