Final Magnetic Moment1.005 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-2.830 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + LiTi2(PO4)3 + LiPO3 + P |
Band Gap0.281 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 262.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 157.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 315.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 293.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 250.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 262.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 262.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 296.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 315.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 210.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 315.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 293.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 262.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 262.0 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 261.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 315.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 315.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 220.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 220.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 174.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 220.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 220.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 131.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 131.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 220.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 220.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 262.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 73.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 262.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 262.6 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 261.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 315.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 262.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 203.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 262.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 315.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 157.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 262.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 210.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 131.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 87.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 315.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 315.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 250.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 -1> | 203.4 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 157.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 220.0 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 262.6 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 167.3 |
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 |
---|---|---|---|
Ni2P3O11 (mp-32367) | 0.4314 | 0.192 | 3 |
V2P3O11 (mp-32487) | 0.4592 | 0.018 | 3 |
Cr2P3O11 (mp-31719) | 0.4308 | 0.016 | 3 |
Mn2P3O11 (mp-31921) | 0.4386 | 0.035 | 3 |
Fe2P3O10 (mp-540498) | 0.4478 | 0.041 | 3 |
LiVP2O7 (mp-763374) | 0.3128 | 0.044 | 4 |
LiMnP2O7 (mp-762789) | 0.4160 | 0.057 | 4 |
LiFeP2O7 (mp-762490) | 0.2632 | 0.052 | 4 |
LiCrP2O7 (mp-777696) | 0.3121 | 0.055 | 4 |
LiV2P3O11 (mp-32516) | 0.3648 | 0.038 | 4 |
Cr19O48 (mp-850874) | 0.7100 | 0.097 | 2 |
LiVP2HO7 (mp-767683) | 0.5332 | 0.045 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.5037 | 0.046 | 5 |
LiMnP2HO7 (mp-773554) | 0.5386 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5385 | 0.044 | 5 |
LiFeP2HO7 (mp-781683) | 0.5299 | 0.020 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6236 | 0.255 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6608 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5963 | 0.015 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6869 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.6863 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6561 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6981 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.4072 eV |
Corrected Energy-345.5821 eV
-345.5821 eV = -325.9180 eV (uncorrected energy) - 19.6641 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)