Final Magnetic Moment0.998 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-2.722 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + P2O5 + TiP2O7 + P |
Band Gap0.222 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 |
sign indicates spin ↑ ↓
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 51.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 256.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 205.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 128.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 201.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 205.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 128.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 268.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 256.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 51.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 205.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 205.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 253.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 268.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 253.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 205.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 205.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 256.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 307.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 152.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 268.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 268.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 153.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 268.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 153.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 205.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 205.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 102.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 256.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 128.2 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 152.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 307.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 153.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 152.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 256.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 268.8 |
C (mp-66) | <1 1 0> | <0 1 1> | 253.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 268.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 205.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 51.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 205.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 205.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 128.2 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.5332 | 0.019 | 3 |
Si2WO7 (mvc-4514) | 0.5224 | 0.364 | 3 |
Si2TeO7 (mvc-4099) | 0.4673 | 0.298 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.5308 | 0.018 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.5206 | 0.032 | 3 |
LiCr(PO3)4 (mp-775266) | 0.3596 | 0.068 | 4 |
Li2V(PO3)5 (mp-705334) | 0.0949 | 0.038 | 4 |
Li2Cr(PO3)5 (mp-704942) | 0.1799 | 0.044 | 4 |
Li2P4WO13 (mp-762217) | 0.3829 | 0.050 | 4 |
Li2Mo(PO3)5 (mp-540310) | 0.3851 | 0.025 | 4 |
LiVCr(P2O7)2 (mp-767608) | 0.4548 | 0.009 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.4718 | 0.008 | 5 |
LiVCr(P2O7)2 (mp-765174) | 0.4786 | 0.009 | 5 |
LiVCr(P2O7)2 (mp-765163) | 0.4797 | 0.009 | 5 |
LiVCr(P2O7)2 (mp-765165) | 0.4814 | 0.009 | 5 |
InBP2H5NO9 (mp-752709) | 0.7155 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6091 | 0.002 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6417 | 0.045 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7295 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7458 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6287 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.1684 eV |
Corrected Energy-350.8152 eV
-350.8152 eV = -329.7465 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction)
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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)