Final Magnetic Moment5.001 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-2.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap2.380 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | <1 1 0> | 255.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 78.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 215.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 170.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 319.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 137.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 287.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 287.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 137.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 85.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 215.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 215.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 273.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 273.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 273.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 195.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 312.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 163.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 300.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 312.9 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 85.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 163.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 245.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 319.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 255.4 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 273.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 255.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 228.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 156.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 137.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 245.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 215.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 352.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 300.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 273.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 137.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 228.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 245.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 300.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 273.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 170.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 312.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 287.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 300.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 273.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 240.5 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.37693 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.16663 | 0.00000 | 0.00000 |
-0.44354 | 0.04454 | -0.49416 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.66551 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.12 | 0.00 | 0.00 |
0.00 | 3.34 | 0.00 |
0.00 | 0.00 | 3.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.87 | 0.00 | 0.00 |
0.00 | 8.42 | 0.00 |
0.00 | 0.00 | 9.02 |
Polycrystalline dielectric constant
εpoly∞
3.30
|
Polycrystalline dielectric constant
εpoly
8.77
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3(AsO4)2 (mp-770734) | 0.4527 | 0.065 | 3 |
MgSiO3 (mp-642210) | 0.5531 | 0.165 | 3 |
Li4Mn3F10 (mp-778703) | 0.5906 | 0.089 | 3 |
Cu3(AsO4)2 (mp-540858) | 0.6079 | 0.004 | 3 |
Ni3(PO4)2 (mp-771911) | 0.5830 | 0.192 | 3 |
LiCuPO4 (mp-758918) | 0.4402 | 0.090 | 4 |
LiNiPO4 (mp-762243) | 0.3674 | 0.124 | 4 |
Li3Co2Si3O10 (mp-764463) | 0.4023 | 0.181 | 4 |
LiNiPO4 (mp-766651) | 0.3453 | 0.083 | 4 |
LiNiPO4 (mp-772673) | 0.3004 | 0.058 | 4 |
NaLiZnP2O7 (mp-676483) | 0.4663 | 0.002 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.7026 | 0.230 | 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-6.8306 eV |
Corrected Energy-213.4251 eV
-213.4251 eV = -191.2564 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)