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-2.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaFe(SiO3)2 + Li2Si2O5 + Fe2O3 + SiO2 |
Band Gap2.671 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 171.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 171.2 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 171.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 292.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 292.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 292.2 |
Mg (mp-153) | <1 1 0> | <1 1 -1> | 171.2 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 1> | 196.2 |
GaP (mp-2490) | <1 1 0> | <1 1 -1> | 171.2 |
InP (mp-20351) | <1 0 0> | <0 1 -1> | 245.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 292.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 -1> | 171.2 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 274.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 -1> | 171.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 292.2 |
Si (mp-149) | <1 1 0> | <1 1 -1> | 171.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 -1> | 171.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 -1> | 156.7 |
SiC (mp-8062) | <1 1 0> | <0 1 -1> | 245.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 260.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 260.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 274.8 |
CsI (mp-614603) | <1 1 0> | <1 1 -1> | 171.2 |
MgF2 (mp-1249) | <0 0 1> | <0 1 1> | 292.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 206.1 |
MgF2 (mp-1249) | <1 1 1> | <1 -1 0> | 178.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 206.1 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 260.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 -1> | 171.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 274.8 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 147.7 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.4266 | 0.018 | 3 |
LaWN3 (mp-989633) | 0.4044 | 0.011 | 3 |
Li3V5O12 (mp-777675) | 0.4486 | 0.076 | 3 |
CdSiO3 (mp-776023) | 0.3313 | 0.027 | 3 |
MnSiO3 (mp-25041) | 0.4009 | 0.016 | 3 |
LiGa(SiO3)2 (mp-6745) | 0.2295 | 0.041 | 4 |
LiCo(SiO3)2 (mp-767356) | 0.2274 | 0.063 | 4 |
LiFe(SiO3)2 (mp-510708) | 0.2384 | 0.008 | 4 |
LiV(SiO3)2 (mp-19043) | 0.2691 | 0.002 | 4 |
LiFe(SiO3)2 (mp-559892) | 0.2419 | 0.008 | 4 |
MoO2 (mvc-6944) | 0.6585 | 0.281 | 2 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.1867 | 0.158 | 5 |
NaLiFe2(SiO3)4 (mp-853133) | 0.1541 | 0.198 | 5 |
Li4ScFe3(SiO3)8 (mp-767448) | 0.1924 | 0.217 | 5 |
Li8ScFe7(SiO3)16 (mp-775203) | 0.1860 | 0.005 | 5 |
NaLi3Fe4(SiO3)8 (mp-775132) | 0.0710 | 0.262 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.5314 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.4798 | 0.029 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.4682 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.4663 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.4904 | 0.034 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7194 | 0.068 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7491 | 0.071 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Fe_pv Si O |
Final Energy/Atom-7.0918 eV |
Corrected Energy-622.9189 eV
-622.9189 eV = -567.3450 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 21.8640 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)