Final Magnetic Moment0.052 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + Li4P2O7 + Cr5O12 + O2 |
Band Gap0.000 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 [1] |
HallP 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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 1 0> | 154.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 342.1 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 208.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 208.5 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 278.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 247.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 283.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 231.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 285.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 154.0 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 0> | 220.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 346.1 |
GaAs (mp-2534) | <1 1 1> | <1 -1 0> | 220.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 89.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 197.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 293.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 244.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 278.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 342.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 247.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 267.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 285.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 220.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 220.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 283.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 77.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 98.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 346.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 346.1 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 0> | 220.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 231.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 231.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 283.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 197.8 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 220.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 308.1 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 231.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 247.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 154.6 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 208.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 231.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 342.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 244.4 |
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 |
---|---|---|---|
Zn3(PO4)2 (mp-31005) | 0.4568 | 0.019 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5997 | 0.007 | 3 |
Zn3(AsO4)2 (mp-16834) | 0.5611 | 0.000 | 3 |
Co3(PO4)2 (mp-608109) | 0.6103 | 0.000 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6055 | 0.007 | 3 |
Li3MnP2O9 (mp-868600) | 0.2293 | 0.099 | 4 |
LiMnPO5 (mp-761618) | 0.4479 | 0.166 | 4 |
LiFePO5 (mp-761489) | 0.4332 | 0.308 | 4 |
Li3MoP2O9 (mp-540076) | 0.4216 | 0.057 | 4 |
Li3FeP2O9 (mp-540454) | 0.2327 | 0.250 | 4 |
LiFeSO4F (mp-943492) | 0.5525 | 0.007 | 5 |
LiCoSO4F (mp-942701) | 0.5296 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.5287 | 0.001 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.5407 | 0.039 | 5 |
LiNiPO4F (mp-504104) | 0.5408 | 0.099 | 5 |
Li2MnVP2(O4F)2 (mp-776788) | 0.6602 | 0.185 | 6 |
LiVFeP2(HO5)2 (mp-765318) | 0.6637 | 0.025 | 6 |
LiVFeP2(HO5)2 (mp-765317) | 0.6537 | 0.152 | 6 |
LiVFeP2(HO5)2 (mp-765111) | 0.6608 | 0.027 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.6438 | 0.024 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.5990 eV |
Corrected Energy-214.6380 eV
-214.6380 eV = -197.9708 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 4.0260 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)