Final Magnetic Moment4.000 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-2.481 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density3.36 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 Gap1.992 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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) | <0 0 1> | <0 1 0> | 258.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 68.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 291.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 141.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 79.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 258.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 79.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 141.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 174.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 209.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 239.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 56.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 199.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 34.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 211.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 205.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 124.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 199.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 161.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 279.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 139.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 211.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 124.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 164.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 102.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 239.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 319.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 289.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 306.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 239.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 258.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 225.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 119.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 137.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 166.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 249.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 211.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 257.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 240.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 257.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 68.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 282.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 240.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 102.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 102.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.6 |
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 |
---|---|---|---|
Na2FeO4 (mp-775050) | 0.5164 | 0.203 | 3 |
Ca2SiO4 (mp-676278) | 0.5687 | 0.175 | 3 |
Li5BO4 (mp-768967) | 0.4967 | 0.034 | 3 |
Na3WN3 (mp-16839) | 0.5670 | 0.000 | 3 |
Mn2PO5 (mp-770592) | 0.5022 | 0.008 | 3 |
Li2CrPO6 (mp-779944) | 0.3913 | 0.081 | 4 |
LiMnPO4 (mp-765842) | 0.2856 | 0.079 | 4 |
Li2VPO6 (mp-617172) | 0.4178 | 0.014 | 4 |
LiMnPO4 (mp-540475) | 0.3973 | 0.177 | 4 |
CdGe(BiO3)2 (mp-554740) | 0.3853 | 0.000 | 4 |
Li4V2Si(PO6)2 (mp-770503) | 0.6197 | 0.109 | 5 |
Na3LiSbP2O9 (mp-761144) | 0.6139 | 0.081 | 5 |
Na2LiVPO6 (mp-763825) | 0.4797 | 0.094 | 5 |
SrCaSn(PO4)2 (mvc-2825) | 0.6248 | 0.052 | 5 |
Li2CrPO4F (mp-763733) | 0.5712 | 0.024 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.7150 | 0.095 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.7173 | 0.005 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6991 | 0.725 | 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-7.0448 eV |
Corrected Energy-108.2712 eV
-108.2712 eV = -98.6269 eV (uncorrected energy) - 5.6183 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)