Final Magnetic Moment0.057 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-2.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.549 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5Cr3(PO4)4 + CrP + Cr2P2O7 + Cr2O3 |
Band Gap0.086 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 125.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 250.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 187.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 189.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 187.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 187.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.7 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 216.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 312.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 216.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 199.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 187.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 167.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 164.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 216.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 249.3 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 216.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 250.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 62.6 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 155.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 155.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 199.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 189.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 312.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 187.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 250.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 187.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 108.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 62.6 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 155.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 216.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 125.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 250.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 216.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 187.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 167.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 250.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 189.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 187.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 1> | 167.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 187.7 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 216.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 62.6 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 155.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 187.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 -1> | 189.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 125.2 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-779477) | 0.6091 | 0.026 | 3 |
Na2Ti2O5 (mp-760979) | 0.6358 | 0.031 | 3 |
Na2Ti2O5 (mp-779729) | 0.6669 | 0.035 | 3 |
Na2Ti2O5 (mp-762058) | 0.6629 | 0.031 | 3 |
Sn5(PO5)2 (mp-560715) | 0.6698 | 0.000 | 3 |
LiCuPO4 (mp-758856) | 0.5658 | 0.101 | 4 |
LiNiPO4 (mp-766646) | 0.5467 | 0.068 | 4 |
LiCuPO4 (mp-759823) | 0.4675 | 0.064 | 4 |
LiCuPO4 (mp-762220) | 0.5783 | 0.056 | 4 |
LiCrPO4 (mp-761433) | 0.2659 | 0.222 | 4 |
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-6.5928 eV |
Corrected Energy-611.6617 eV
-611.6617 eV = -553.7957 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 24.1560 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)