Final Magnetic Moment1.000 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-2.681 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.246 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 |
Band Gap3.144 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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 0 0> | <1 0 0> | 209.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 204.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 312.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 291.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 102.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 260.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 312.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 208.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 208.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 156.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 291.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 312.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 312.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 233.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 52.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 312.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 260.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 220.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 174.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 229.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 174.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 102.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 102.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 260.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 117.0 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 102.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 156.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 312.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 194.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 260.2 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 174.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 312.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 260.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 97.1 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 233.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 174.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 110.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 208.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 260.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.2 |
C (mp-66) | <1 0 0> | <1 1 -1> | 114.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 312.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 156.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 291.3 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 208.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 260.2 |
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 |
---|---|---|---|
Al2PbO4 (mp-21892) | 0.6142 | 0.000 | 3 |
Li2Si2O5 (mp-3552) | 0.5804 | 0.006 | 3 |
NaVO3 (mp-763901) | 0.6088 | 0.043 | 3 |
Li2Si3O7 (mp-555899) | 0.5042 | 0.002 | 3 |
LiVO3 (mp-19440) | 0.6443 | 0.000 | 3 |
LiFe2(SiO4)2 (mp-780871) | 0.4173 | 0.115 | 4 |
LiFe2(SiO4)2 (mp-850962) | 0.4038 | 0.455 | 4 |
LiSi2BO6 (mp-556531) | 0.4319 | 0.000 | 4 |
LiSi3BiO8 (mp-757082) | 0.4603 | 0.069 | 4 |
NaAl(SiO3)2 (mp-1020661) | 0.3760 | 0.013 | 4 |
SiO2 (mp-557723) | 0.7125 | 0.275 | 2 |
SiO2 (mp-558931) | 0.6857 | 0.263 | 2 |
CeSe2 (mp-1080373) | 0.6744 | 0.509 | 2 |
CeSe2 (mp-1080857) | 0.6512 | 0.336 | 2 |
CrN2 (mp-1096894) | 0.7056 | 0.458 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.7308 | 0.009 | 5 |
Na8Be3Si9(ClO12)2 (mp-40201) | 0.6047 | 0.037 | 5 |
SrAl7Tl5Si5O24 (mp-677001) | 0.7226 | 0.201 | 5 |
K6Al11Si13Ag5O48 (mp-686585) | 0.6970 | 0.171 | 5 |
Na8Al11Si13(AgO16)3 (mp-690919) | 0.6534 | 0.213 | 5 |
Na3CaAl4Si8ClO24 (mp-684921) | 0.5649 | 0.008 | 6 |
Na4BeAlSi4ClO12 (mp-42508) | 0.6460 | 0.046 | 6 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.7229 | 0.053 | 6 |
Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.7093 | 0.041 | 6 |
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-7.1336 eV |
Corrected Energy-404.3533 eV
-404.3533 eV = -370.9480 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.9320 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)