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-2.136 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.180 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + Fe2P2O7 + Fe2P2H4O9 + LiP(HO2)2 |
Band Gap3.776 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 238.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 123.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 94.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 112.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 290.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 318.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 217.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 284.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 217.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 123.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 94.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 189.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 94.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 112.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 298.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 112.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 290.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 94.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 189.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 217.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 290.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 298.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 298.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 217.8 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 189.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 290.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 225.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 284.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 298.3 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 217.8 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 284.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 290.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 290.4 |
C (mp-66) | <1 1 0> | <1 0 -1> | 284.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 217.8 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 318.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 290.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 223.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 94.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 290.4 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 284.4 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 318.4 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 284.4 |
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 |
---|---|---|---|
CrPO4 (mp-767021) | 0.5170 | 0.064 | 3 |
Fe3P3O11 (mp-540050) | 0.5325 | 0.356 | 3 |
Ni4P4O15 (mp-585202) | 0.4527 | 0.059 | 3 |
Ni4P4O15 (mp-705427) | 0.4580 | 0.059 | 3 |
Fe3P3O11 (mp-705032) | 0.4866 | 0.356 | 3 |
Li2V4P4O15 (mp-765082) | 0.4162 | 0.061 | 4 |
LiCr3P4O15 (mp-775294) | 0.5291 | 0.047 | 4 |
Li2CoP2O7 (mp-761706) | 0.4555 | 0.281 | 4 |
Li2VP3O10 (mp-762188) | 0.5236 | 0.076 | 4 |
AlP2H5O9 (mp-721876) | 0.5209 | 0.016 | 4 |
MoO2 (mvc-6377) | 0.6606 | 0.295 | 2 |
CrO2 (mvc-5295) | 0.7037 | 0.200 | 2 |
TiO2 (mvc-4715) | 0.6946 | 0.179 | 2 |
VO2 (mvc-5310) | 0.6275 | 0.254 | 2 |
Li2V3P4(HO4)4 (mp-850076) | 0.1083 | 0.033 | 5 |
Tl2CoP4(HO2)8 (mp-865564) | 0.5066 | 0.000 | 5 |
K2Co3P4(HO4)4 (mp-746692) | 0.3873 | 0.188 | 5 |
Li2Mn3P4(HO4)4 (mp-778628) | 0.2254 | 0.325 | 5 |
Li2Cr3P4(HO4)4 (mp-774386) | 0.3718 | 0.026 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6641 | 0.047 | 6 |
InBP2H5NO9 (mp-752709) | 0.6346 | 0.000 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.6710 | 0.014 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6647 | 0.041 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.5269 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.5854 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6624 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P H O |
Final Energy/Atom-6.3975 eV |
Corrected Energy-409.9237 eV
-409.9237 eV = -371.0524 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.3980 eV (MP Advanced 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)