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-2.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.198 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. |
Density3.36 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 Gap2.709 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 252.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 252.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 236.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 236.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 252.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 189.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 349.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 189.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 299.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 249.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 189.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 249.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 168.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 236.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 236.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 252.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 349.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 199.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 349.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 249.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 349.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 236.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 111.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 141.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 249.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 275.0 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 275.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 249.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 111.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 349.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 199.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 331.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 252.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 222.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 252.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 252.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 349.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 222.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 349.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 189.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 141.8 |
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) | 0.3953 | 0.018 | 3 |
LaWN3 (mp-989633) | 0.3426 | 0.011 | 3 |
LaMoN3 (mp-989631) | 0.3917 | 0.000 | 3 |
SrReN3 (mp-989623) | 0.3945 | 0.000 | 3 |
CdSiO3 (mp-776023) | 0.3962 | 0.027 | 3 |
ZnSi2WO6 (mvc-5129) | 0.2863 | 0.307 | 4 |
NaV(SiO3)2 (mp-565543) | 0.2985 | 0.000 | 4 |
NaIn(SiO3)2 (mp-6333) | 0.2711 | 0.000 | 4 |
NaSc(SiO3)2 (mp-7074) | 0.2736 | 0.000 | 4 |
NaFe(SiO3)2 (mp-565601) | 0.2810 | 0.000 | 4 |
MoO2 (mvc-6944) | 0.6884 | 0.281 | 2 |
Na3Li2Fe5(SiO3)10 (mp-775329) | 0.1266 | 0.214 | 5 |
Na5LiFe6(SiO3)12 (mp-767564) | 0.2093 | 0.182 | 5 |
NaLi3Fe4(SiO3)8 (mp-775132) | 0.1487 | 0.262 | 5 |
NaLi3Fe4(SiO3)8 (mp-775021) | 0.1541 | 0.103 | 5 |
Na9LiFe10(SiO3)20 (mp-775304) | 0.2224 | 0.003 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.4203 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.3684 | 0.029 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.3506 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.3524 | 0.025 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.3944 | 0.034 | 6 |
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-6.9747 eV |
Corrected Energy-153.3880 eV
-153.3880 eV = -139.4945 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 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)