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-2.819 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti2(PO4)3 + LiTiPO5 + Li3PO4 + P |
Band Gap0.144 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 309.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 286.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 171.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 275.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 232.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 172.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 137.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 240.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 286.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 171.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 273.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 182.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 286.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 286.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 155.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 275.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 34.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 62.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 57.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 240.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 228.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 228.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 69.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 240.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 228.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 57.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 311.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 137.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 228.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 91.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 136.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 155.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 240.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 311.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 309.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 155.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 69.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 171.9 |
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 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.56 | -0.56 | 0.00 |
-0.56 | 5.05 | -0.01 |
0.00 | -0.01 | 3.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.76 | -7.54 | 0.26 |
-7.54 | 22.19 | 0.09 |
0.26 | 0.09 | 8.81 |
Polycrystalline dielectric constant
εpoly∞
4.24
|
Polycrystalline dielectric constant
εpoly
15.59
|
Refractive Index n2.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co3(PO4)2 (mp-651271) | 0.4548 | 0.016 | 3 |
VGeO3 (mp-769968) | 0.4499 | 0.042 | 3 |
VSiO3 (mp-769952) | 0.4569 | 0.019 | 3 |
Li2SO4 (mp-558382) | 0.3283 | 0.055 | 3 |
Na2CrO4 (mp-18779) | 0.4410 | 0.000 | 3 |
Li3Mo(PO4)2 (mp-32100) | 0.1312 | 0.025 | 4 |
Li3P2WO8 (mp-763373) | 0.1431 | 0.054 | 4 |
Li3Fe(PO4)2 (mp-31787) | 0.0785 | 0.031 | 4 |
Li3V(PO4)2 (mp-32456) | 0.0682 | 0.026 | 4 |
Li3Ni(PO4)2 (mp-540367) | 0.1475 | 0.060 | 4 |
Fe5O8 (mp-543082) | 0.6964 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.7033 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.6910 | 0.000 | 2 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.3648 | 0.029 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.3421 | 0.022 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.3465 | 0.221 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4833 | 0.080 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.4931 | 0.026 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6318 | 0.008 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-6.9917 eV |
Corrected Energy-103.5018 eV
-103.5018 eV = -97.8835 eV (uncorrected energy) - 5.6183 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)