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 OrderingFiM |
Formation Energy / Atom-2.587 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap3.083 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 MauguinP6422 [181] |
HallP 64 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 127.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 233.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 204.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 204.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 280.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 306.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 212.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 197.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 141.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 263.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 282.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 331.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 329.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 331.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 102.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 127.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 329.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 331.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 282.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 229.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 306.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 331.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 229.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 306.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 102.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 331.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 329.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 331.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 141.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 131.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.10808 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10808 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.10808 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.92 | -0.00 | 0.00 |
-0.00 | 2.92 | 0.00 |
0.00 | 0.00 | 3.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.88 | -0.00 | 0.00 |
-0.00 | 5.88 | 0.00 |
0.00 | 0.00 | 6.61 |
Polycrystalline dielectric constant
εpoly∞
2.95
|
Polycrystalline dielectric constant
εpoly
6.13
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.6132 | 0.000 | 3 |
Na2CrO4 (mp-764193) | 0.5681 | 0.018 | 3 |
Li2WS4 (mp-753195) | 0.5889 | 0.034 | 3 |
Li2SO4 (mp-4556) | 0.6064 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.6118 | 0.000 | 3 |
LiAlSiO4 (mp-6327) | 0.1701 | 0.008 | 4 |
LiAlSiO4 (mp-6326) | 0.1812 | 0.000 | 4 |
LiVSiO4 (mp-767059) | 0.1104 | 0.087 | 4 |
LiCoSiO4 (mp-763516) | 0.1076 | 0.079 | 4 |
LiAlSiO4 (mp-14399) | 0.1808 | 0.000 | 4 |
SiP2 (mp-9996) | 0.7335 | 0.000 | 2 |
GaTe (mp-542812) | 0.6740 | 0.003 | 2 |
SiC2 (mp-1019097) | 0.7194 | 0.562 | 2 |
SiP (mp-2798) | 0.6097 | 0.000 | 2 |
SiAs (mp-1863) | 0.6044 | 0.000 | 2 |
Mn4Be3Si3TeO12 (mp-25022) | 0.6426 | 0.000 | 5 |
Na4Ga3Si3ClO12 (mp-23656) | 0.6301 | 0.000 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6350 | 0.000 | 5 |
Li4Be3P3BrO12 (mp-554560) | 0.6381 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6429 | 0.000 | 5 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.6791 | 0.053 | 6 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6559 | 0.003 | 6 |
Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.7255 | 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-6.8805 eV |
Corrected Energy-322.2326 eV
-322.2326 eV = -288.9796 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.3980 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)