Final Magnetic Moment0.999 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-2.517 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.149 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 |
Band Gap1.964 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 297.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 295.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 295.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 295.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 238.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 232.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 232.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 297.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 59.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 297.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 310.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 297.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 177.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 177.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 295.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 295.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 228.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.4 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 297.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 310.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 228.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 228.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 232.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 232.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 295.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.4 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 251.8 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 251.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 293.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 297.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 236.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 257.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 295.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 177.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 177.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 295.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 295.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 155.3 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 257.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 155.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 295.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 295.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 155.3 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 297.7 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 310.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 232.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 236.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 251.8 |
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 |
---|---|---|---|
Mn4(PO4)3 (mp-540071) | 0.5344 | 0.035 | 3 |
Cr2P2O7 (mp-705599) | 0.5484 | 0.000 | 3 |
Zn2P2O7 (mp-542331) | 0.4687 | 0.023 | 3 |
Co2P2O7 (mp-25739) | 0.5567 | 0.059 | 3 |
AlPO4 (mp-1019514) | 0.5658 | 0.083 | 3 |
LiFeP2O7 (mp-762487) | 0.2289 | 0.214 | 4 |
LiVP2O7 (mp-763554) | 0.1549 | 0.091 | 4 |
ZnNiP2O7 (mvc-6988) | 0.2427 | 0.019 | 4 |
ZnCuP2O7 (mvc-941) | 0.2441 | 0.044 | 4 |
LiCoP2O7 (mp-540355) | 0.2400 | 0.090 | 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-7.0708 eV |
Corrected Energy-338.8316 eV
-338.8316 eV = -311.1155 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)