Final Magnetic Moment9.011 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-2.555 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeSiO4 + Li2Si2O5 + Fe2O3 |
Band Gap1.855 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 [1] |
HallP 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 1> | <0 0 1> | 294.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 240.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 80.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 197.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 26.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 224.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 80.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 305.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 348.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 294.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 285.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 305.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 218.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 130.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 169.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 133.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 305.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 89.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 187.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 43.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 135.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 218.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 294.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 314.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 240.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 89.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 338.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 147.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 305.2 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 218.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 130.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 348.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 294.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 285.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 270.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 87.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 169.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 130.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 49.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 270.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 304.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 87.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 133.8 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.93979 | 0.11198 | -0.05616 | 0.05427 | 0.07114 | 0.01785 |
-0.13978 | -0.02926 | -0.28132 | 0.07449 | 0.05324 | 0.18065 |
0.31438 | 0.22948 | 0.66740 | -0.10513 | 0.18668 | 0.06490 |
Piezoelectric Modulus ‖eij‖max1.07978 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.32 | -0.04 | -0.03 |
-0.04 | 3.28 | -0.08 |
-0.03 | -0.08 | 3.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.32 | 0.34 | -0.67 |
0.34 | 7.58 | -0.34 |
-0.67 | -0.34 | 6.79 |
Polycrystalline dielectric constant
εpoly∞
3.22
|
Polycrystalline dielectric constant
εpoly
7.23
|
Refractive Index n1.79 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3(FeO2)4 (mp-763689) | 0.4374 | 0.121 | 3 |
Be(GaO2)2 (mp-676950) | 0.4251 | 0.116 | 3 |
Zn2SiO4 (mp-1020721) | 0.4437 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4380 | 0.052 | 3 |
Li4P2O7 (mp-28450) | 0.4498 | 0.000 | 3 |
Li3Fe2(SiO4)2 (mp-762786) | 0.1921 | 0.041 | 4 |
Li3Co2(SiO4)2 (mp-779222) | 0.2038 | 0.264 | 4 |
Li3Si2(NiO4)2 (mp-774070) | 0.1885 | 0.084 | 4 |
Li3Co2(SiO4)2 (mp-762851) | 0.2054 | 0.049 | 4 |
Li3Fe2(SiO4)2 (mp-767996) | 0.1614 | 0.041 | 4 |
BN (mp-1077506) | 0.5797 | 0.302 | 2 |
Ge3N4 (mp-672289) | 0.7082 | 0.000 | 2 |
Cr3N4 (mp-1014369) | 0.7043 | 0.164 | 2 |
CN2 (mp-1077595) | 0.7023 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.6715 | 0.118 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.5990 | 0.000 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5699 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.5849 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.5821 | 0.000 | 5 |
Mn4Be3Ge3SO12 (mp-25772) | 0.6054 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.5774 | 0.003 | 6 |
C (mp-568410) | 0.5747 | 0.507 | 1 |
C (mp-1008374) | 0.6675 | 0.437 | 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-6.6890 eV |
Corrected Energy-111.4192 eV
-111.4192 eV = -100.3349 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)
|
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)