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 OrderingAFM |
Formation Energy / Atom-2.400 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + LiCr(CO3)2 + Cr2O3 + Li3PO4 + C |
Band Gap2.896 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 312.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 187.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 219.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 298.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 165.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 242.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 351.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 331.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 229.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 275.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 232.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 33.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 175.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 142.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 242.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 365.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 165.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 365.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 280.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 263.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 124.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 242.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 312.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 229.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 263.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 351.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 331.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 229.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 229.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 229.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 168.4 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 229.1 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 229.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 307.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 265.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 249.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 298.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 265.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 203.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 187.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 263.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 175.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 165.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 298.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 175.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 99.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.5 |
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 |
---|---|---|---|
FeBi25O39 (mp-698573) | 0.7373 | 0.027 | 3 |
GaBi25O39 (mp-849761) | 0.7435 | 0.021 | 3 |
FeBi25O39 (mp-761437) | 0.7477 | 0.025 | 3 |
Zn(Bi19O30)2 (mp-773918) | 0.7177 | 0.029 | 3 |
Li4B2O5 (mp-768890) | 0.6794 | 0.077 | 3 |
LiFePO4 (mp-761581) | 0.6900 | 0.175 | 4 |
LiBiB2O5 (mp-768812) | 0.6687 | 0.067 | 4 |
Li3Al(BO3)2 (mp-554344) | 0.6445 | 0.090 | 4 |
NaLiCO3 (mp-557375) | 0.6157 | 0.000 | 4 |
NaLiCO3 (mp-556783) | 0.5862 | 0.000 | 4 |
Bi19O30 (mp-773884) | 0.7492 | 0.050 | 2 |
Li3ZnPCO7 (mp-767295) | 0.4533 | 0.057 | 5 |
Li3FePCO7 (mp-767755) | 0.4570 | 0.224 | 5 |
Li3FePCO7 (mp-767347) | 0.4313 | 0.058 | 5 |
Li3CuAsCO7 (mp-768589) | 0.3635 | 0.067 | 5 |
Li3CrPCO7 (mp-632614) | 0.1026 | 0.074 | 5 |
Na3LiMnBPO7 (mp-763842) | 0.5283 | 0.077 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773634) | 0.5725 | 0.046 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773539) | 0.5727 | 0.211 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773931) | 0.5534 | 0.206 | 6 |
NaLi5Mn2P2(CO7)2 (mp-773772) | 0.5586 | 0.047 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P C O |
Final Energy/Atom-6.8400 eV |
Corrected Energy-383.3979 eV
-383.3979 eV = -355.6818 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.0520 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)