Final Magnetic Moment5.004 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-2.783 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 |
Band Gap2.432 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 278.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 255.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 271.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 285.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 232.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 139.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 191.8 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 160.3 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 285.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 232.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 271.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 271.8 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 231.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 261.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 325.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 261.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 325.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 261.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 266.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 139.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 325.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 319.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 153.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 139.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 255.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 196.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 278.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 271.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 306.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 261.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 271.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 232.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 326.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 306.6 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 240.4 |
TePb (mp-19717) | <1 1 1> | <1 1 -1> | 295.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 66.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 325.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 333.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 261.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 222.5 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 278.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 278.2 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 271.8 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 232.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 255.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 255.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 185.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 278.2 |
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 |
---|---|---|---|
Li2V5O12 (mp-776871) | 0.7136 | 0.016 | 3 |
Li2Cr5O12 (mp-773797) | 0.7116 | 0.425 | 3 |
Li3V5O12 (mp-777032) | 0.7140 | 0.133 | 3 |
Li4V5O12 (mp-851075) | 0.7443 | 0.069 | 3 |
LiTi(SiO3)2 (mp-757048) | 0.3753 | 0.071 | 4 |
Li3V2(PO4)3 (mp-643154) | 0.6332 | 0.066 | 4 |
LiCr(SiO3)2 (mp-765857) | 0.3432 | 0.041 | 4 |
LiV(SiO3)2 (mp-761603) | 0.2941 | 0.040 | 4 |
Li2V(PO4)2 (mp-699314) | 0.5978 | 0.056 | 4 |
Li8Mn7Cr(PO4)12 (mp-776829) | 0.6414 | 0.008 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.6361 | 0.013 | 5 |
Li8VFe7(PO4)12 (mp-762604) | 0.6378 | 0.000 | 5 |
Li8NbFe7(PO4)12 (mp-776163) | 0.6359 | 0.000 | 5 |
Li8Mn7Fe(PO4)12 (mp-776668) | 0.6458 | 0.008 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-7.1799 eV |
Corrected Energy-236.2370 eV
-236.2370 eV = -215.3968 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 8.1990 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)