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-2.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeSiO4 + Li2SiO3 |
Band Gap3.442 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%)
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) | <0 0 1> | <0 0 1> | 175.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 93.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 174.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 311.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 325.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 219.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 124.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 343.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 174.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 235.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 175.7 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 245.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 245.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 294.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 175.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 218.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 325.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 245.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 311.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 325.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 219.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 280.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 124.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 235.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 249.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 235.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 219.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 245.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 263.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 195.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 262.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 235.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 343.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 260.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 249.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 235.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 174.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 175.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 124.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 343.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 245.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 263.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 174.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 314.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 280.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 174.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 288.6 |
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 |
---|---|---|---|
MnSiN2 (mp-3606) | 0.3868 | 0.130 | 3 |
ZnSiN2 (mp-1020712) | 0.3765 | 0.000 | 3 |
Zn2CrN3 (mp-1029458) | 0.4010 | 0.000 | 3 |
MgSiN2 (mp-15701) | 0.4015 | 0.029 | 3 |
BeZnO2 (mp-550433) | 0.3948 | 0.049 | 3 |
Li4Si2NiO7 (mp-767687) | 0.2861 | 0.021 | 4 |
Li4CuSi2O7 (mp-765980) | 0.2464 | 0.049 | 4 |
Li4Si2NiO7 (mp-766785) | 0.1476 | 0.032 | 4 |
Li4CuSi2O7 (mp-756422) | 0.0656 | 0.038 | 4 |
Li4MnSi2O7 (mp-761517) | 0.0620 | 0.023 | 4 |
CdP2 (mp-913) | 0.4821 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.5058 | 0.190 | 2 |
CdP2 (mp-402) | 0.5145 | 0.001 | 2 |
ZnP2 (mp-1392) | 0.5046 | 0.004 | 2 |
CdP2 (mp-12112) | 0.4817 | 0.000 | 2 |
Si (mp-16220) | 0.6402 | 0.339 | 1 |
Si (mp-971661) | 0.5960 | 0.082 | 1 |
C (mp-1078845) | 0.5884 | 0.266 | 1 |
C (mp-1080826) | 0.6160 | 0.299 | 1 |
Si (mp-1095269) | 0.6119 | 0.096 | 1 |
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-6.5761 eV |
Corrected Energy-398.8579 eV
-398.8579 eV = -368.2618 eV (uncorrected energy) - 19.6641 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)