Final Magnetic Moment3.000 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-2.661 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.733 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 MauguinC2/c [15] |
Hall-C 2yc |
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) | <1 0 0> | <1 0 0> | 218.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 218.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 196.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 236.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 315.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 236.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 236.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 236.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 315.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 236.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 315.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 218.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 218.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 315.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 240.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 315.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 221.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 157.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 236.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 236.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 218.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 236.7 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 196.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 315.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 236.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 157.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 236.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 144.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 236.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 157.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 157.8 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 240.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 236.7 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 236.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 315.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 218.3 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 315.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 221.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 162.5 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 157.8 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.4177 | 0.019 | 3 |
Cr5(PO4)4 (mp-540446) | 0.4956 | 0.007 | 3 |
MgSiO3 (mp-557803) | 0.4748 | 0.031 | 3 |
MgSiO3 (mp-1020117) | 0.4921 | 0.029 | 3 |
Cr5(PO4)4 (mp-775246) | 0.4948 | 0.007 | 3 |
LiCoP2O7 (mp-504214) | 0.2259 | 0.041 | 4 |
LiVP2O7 (mp-540182) | 0.0918 | 0.038 | 4 |
LiMoP2O7 (mp-32087) | 0.2206 | 0.000 | 4 |
LiNiP2O7 (mp-32374) | 0.1284 | 0.075 | 4 |
LiFeP2O7 (mp-697764) | 0.2768 | 0.192 | 4 |
Li2VFe(P2O7)2 (mp-763861) | 0.5320 | 0.161 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.4572 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.4656 | 0.018 | 5 |
LiNiPO4F (mp-504104) | 0.4535 | 0.099 | 5 |
LiCuPO4F (mp-25405) | 0.4165 | 0.064 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5929 | 0.186 | 6 |
Li2MnVP2(O4F)2 (mp-777226) | 0.5891 | 0.029 | 6 |
Li2MnVP2(O4F)2 (mp-776788) | 0.5711 | 0.185 | 6 |
Li2MnVP2(O4F)2 (mp-777197) | 0.5877 | 0.200 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.5802 | 0.024 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6357 | 0.068 | 7 |
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-7.2153 eV |
Corrected Energy-345.1881 eV
-345.1881 eV = -317.4720 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)