Final Magnetic Moment9.000 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-2.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + Co3(PO4)2 |
Band Gap2.905 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 0> | <1 0 1> | 297.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 234.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 202.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 202.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 162.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 323.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 234.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 187.6 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 314.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 187.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 202.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 121.5 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 179.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 211.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 202.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 297.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 247.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 102.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 237.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 283.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 179.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 162.0 |
InAs (mp-20305) | <1 1 1> | <1 -1 1> | 256.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 187.6 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 314.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 344.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 157.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 308.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 179.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 153.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 59.4 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 297.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 308.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 105.8 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 157.4 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 298.6 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 298.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 295.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 187.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 297.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 176.4 |
Te2W (mp-22693) | <1 1 1> | <1 -1 0> | 222.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 276.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 317.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 283.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 -1> | 236.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 105.8 |
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 |
---|---|---|---|
Fe3(P2O7)2 (mvc-12221) | 0.3987 | 0.327 | 3 |
V3(P2O7)2 (mp-32416) | 0.4171 | 0.033 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.4260 | 0.162 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.4092 | 0.327 | 3 |
Ni2P3O10 (mp-25610) | 0.4364 | 0.052 | 3 |
Li2V3(P2O7)2 (mp-765021) | 0.2239 | 0.044 | 4 |
Li2Co3(P2O7)2 (mp-585195) | 0.0415 | 0.049 | 4 |
Li2Ni3(P2O7)2 (mp-765858) | 0.2090 | 0.034 | 4 |
Li2Mn3(P2O7)2 (mp-31933) | 0.1466 | 0.030 | 4 |
Li2Fe3(P2O7)2 (mp-689958) | 0.2412 | 0.382 | 4 |
MoO2 (mvc-6944) | 0.7269 | 0.281 | 2 |
NaLiCu(PO3)3 (mp-775900) | 0.4785 | 0.087 | 5 |
MnFeCo(PO4)3 (mp-764410) | 0.4862 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.5038 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.4836 | 0.300 | 5 |
LiMnPO4F (mp-762774) | 0.4526 | 0.324 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.6533 | 0.080 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6228 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6468 | 0.257 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6424 | 1.367 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6293 | 0.018 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5689 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.7661 eV |
Corrected Energy-171.0738 eV
-171.0738 eV = -155.6198 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.6220 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)