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-2.558 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap2.950 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 113.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 305.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 285.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 76.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.0 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 151.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 45.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 104.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 136.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 265.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 272.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 136.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 305.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 285.0 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 156.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 113.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 229.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 282.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 106.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 113.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 260.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 272.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.3 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 90.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 260.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 168.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 84.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 71.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 308.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 249.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 -1> | 113.7 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 235.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 285.0 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 208.0 |
Al (mp-134) | <1 1 1> | <1 1 1> | 305.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 28.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 136.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 178.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 135.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 229.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.84315 | -0.51025 | -0.25318 | 0.00000 | 0.14540 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.18760 | 0.00000 | 0.13848 |
-0.40647 | -0.20371 | -0.80670 | 0.00000 | 0.13152 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.28132 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.25 | 0.00 | 0.04 |
0.00 | 3.75 | 0.00 |
0.04 | 0.00 | 3.37 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.90 | 0.00 | 0.52 |
0.00 | 8.32 | 0.00 |
0.52 | 0.00 | 7.22 |
Polycrystalline dielectric constant
εpoly∞
3.46
|
Polycrystalline dielectric constant
εpoly
7.48
|
Refractive Index n1.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge2N2O (mp-859876) | 0.4712 | 0.046 | 3 |
Li2Ti2O5 (mp-772972) | 0.6359 | 0.051 | 3 |
SrSi7N10 (mp-570598) | 0.4946 | 0.011 | 3 |
BaGe7N10 (mp-1029679) | 0.5336 | 0.011 | 3 |
BaSi7N10 (mp-29703) | 0.5847 | 0.000 | 3 |
Li2Fe5Si5O16 (mp-767707) | 0.3646 | 0.275 | 4 |
Li2Si5Ni5O16 (mp-761373) | 0.3689 | 0.096 | 4 |
Li2FeSi3O8 (mp-767149) | 0.3093 | 0.075 | 4 |
Li2Si3NiO8 (mp-863897) | 0.3519 | 0.093 | 4 |
Li2MnSi3O8 (mp-761653) | 0.3109 | 0.076 | 4 |
B2O3 (mp-717) | 0.6957 | 0.026 | 2 |
Li3BePCO7 (mp-771341) | 0.7356 | 0.051 | 5 |
Zn3GaB6PO12 (mp-39215) | 0.7300 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.7175 | 0.003 | 5 |
LaAl2Si5N9O (mp-677482) | 0.6918 | 0.151 | 5 |
Be3Fe4Si3TeO12 (mp-704630) | 0.7372 | 0.168 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6067 | 0.003 | 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-6.8538 eV |
Corrected Energy-107.0378 eV
-107.0378 eV = -95.9534 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)