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 OrderingNM |
Formation Energy / Atom-2.497 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4GeO4 + Li3PO4 |
Band Gap4.759 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 MauguinP42mc [105] |
HallP 4c 2 |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 297.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 249.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 349.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 223.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 249.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 249.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 268.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 179.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 249.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 210.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 199.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 249.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 249.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 349.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 89.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 223.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 223.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 89.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 199.9 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 249.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 349.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 223.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 223.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 149.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 349.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 149.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 349.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 249.9 |
Au (mp-81) | <1 1 0> | <1 0 0> | 74.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 149.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 199.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 349.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 249.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 223.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 297.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 223.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 223.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 349.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 223.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 223.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 249.9 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 268.9 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 268.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 268.9 |
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 | 0.34297 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.34297 | 0.00000 | 0.00000 |
-0.34347 | -0.34347 | -0.15625 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.51025 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.56 | 0.00 | 0.00 |
0.00 | 2.56 | 0.00 |
0.00 | 0.00 | 2.64 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.75 | 0.00 | 0.00 |
0.00 | 9.75 | 0.00 |
0.00 | 0.00 | 14.06 |
Polycrystalline dielectric constant
εpoly∞
2.58
|
Polycrystalline dielectric constant
εpoly
11.19
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe2SiO4 (mp-698565) | 0.6594 | 0.234 | 3 |
Cr(AgO2)2 (mp-557056) | 0.7477 | 0.023 | 3 |
CaTi2O4 (mvc-9575) | 0.7379 | 0.135 | 3 |
NaMnTe2 (mp-12682) | 0.7377 | 0.103 | 3 |
Mn(AgO2)2 (mp-554049) | 0.7318 | 0.185 | 3 |
Li10Si(PSe6)2 (mp-706277) | 0.4455 | 0.011 | 4 |
Li10Sn(PO6)2 (mp-696136) | 0.3192 | 0.125 | 4 |
Li10Si(PO6)2 (mp-696125) | 0.2025 | 0.097 | 4 |
Li10Ge(PS6)2 (mp-696128) | 0.4090 | 0.032 | 4 |
Li10Si(PS6)2 (mp-696129) | 0.3613 | 0.011 | 4 |
Li2FePO4F (mp-763745) | 0.7277 | 0.219 | 5 |
Li2CuSb(PO4)2 (mp-772561) | 0.7384 | 0.107 | 5 |
Li2MnPO4F (mp-762824) | 0.7159 | 0.039 | 5 |
Li20Si3P3S23Cl (mp-1040451) | 0.6657 | 0.019 | 5 |
Li20Si3P3S23Cl (mp-1097034) | 0.6138 | 0.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ge_d P O |
Final Energy/Atom-5.9162 eV |
Corrected Energy-312.6660 eV
-312.6660 eV = -295.8110 eV (uncorrected energy) - 16.8550 eV (MP Anion 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)