Final Magnetic Moment23.000 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-2.538 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2P2O7 + CrPO4 + Cr(PO3)3 |
Band Gap0.165 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> | <0 1 0> | 99.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 231.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 297.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 198.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 231.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 198.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 297.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 165.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 363.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 330.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 165.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 297.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 297.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 363.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 231.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 264.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 297.3 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 297.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 330.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 264.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 297.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 231.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 297.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 363.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 363.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 264.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 197.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 330.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 363.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 297.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 297.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 165.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.4 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 297.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 297.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 330.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 297.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 330.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 297.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 132.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 99.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 148.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 231.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 363.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 179.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 132.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 231.2 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.4087 | 0.007 | 3 |
Mn6P7O24 (mp-504168) | 0.2542 | 0.003 | 3 |
Ni6P7O24 (mp-504372) | 0.4162 | 0.009 | 3 |
Ni6P7O24 (mp-705425) | 0.4247 | 0.009 | 3 |
Cr6P7O24 (mp-705405) | 0.3939 | 0.021 | 3 |
LiP2WO7 (mp-762200) | 0.2728 | 0.040 | 4 |
LiFeP2O7 (mp-31853) | 0.3291 | 0.021 | 4 |
Li2Cd(PO3)4 (mp-559715) | 0.3556 | 0.007 | 4 |
LiMoP2O7 (mp-32105) | 0.2908 | 0.020 | 4 |
LiVP2O7 (mp-540028) | 0.3189 | 0.065 | 4 |
Li2MnV(PO4)3 (mp-771372) | 0.5278 | 0.240 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4985 | 0.130 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.5094 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.5352 | 0.030 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.4600 | 0.030 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.5937 | 0.026 | 6 |
LiMnVP2(HO5)2 (mp-765378) | 0.5916 | 0.046 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5919 | 3.909 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.5898 | 0.046 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.5965 | 0.069 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6297 | 0.068 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7229 | 0.071 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv P O |
Final Energy/Atom-7.5547 eV |
Corrected Energy-616.0124 eV
Uncorrected energy = -559.0484 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.999 eV/atom x 12.0 atoms) = -23.9880 eV
Corrected energy = -616.0124 eV
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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)