Final Magnetic Moment4.056 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-2.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + VP2O7 |
Band Gap1.488 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 1 1> | 198.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 274.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 225.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 117.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 203.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 274.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 324.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 196.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 288.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 258.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 196.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 225.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 355.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 330.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 225.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 253.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 355.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 258.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 226.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 225.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 84.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 196.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 264.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 196.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 226.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 225.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 117.6 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 234.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 156.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 324.9 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 196.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 132.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 274.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 291.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 225.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 156.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 203.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 291.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 66.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 355.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 259.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 291.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 225.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 226.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 253.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 156.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 225.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 291.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 196.1 |
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 |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.3266 | 0.023 | 3 |
Co5(P3O11)2 (mp-31617) | 0.3324 | 0.034 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.3998 | 0.038 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.2781 | 0.082 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3161 | 0.038 | 3 |
LiVP2O7 (mp-18911) | 0.2789 | 0.033 | 4 |
LiCrP2O7 (mp-19103) | 0.2782 | 0.000 | 4 |
LiFeP2O7 (mp-19294) | 0.2762 | 0.000 | 4 |
LiTiP2O7 (mp-26629) | 0.2847 | 0.055 | 4 |
LiCoP2O7 (mp-31535) | 0.2895 | 0.057 | 4 |
Cr19O48 (mp-850874) | 0.7463 | 0.097 | 2 |
LiMnV(P2O7)2 (mp-764454) | 0.1151 | 0.003 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.0828 | 0.006 | 5 |
LiVCr(P2O7)2 (mp-765174) | 0.1122 | 0.009 | 5 |
LiVCr(P2O7)2 (mp-765117) | 0.1124 | 0.009 | 5 |
LiVCr(P2O7)2 (mp-765165) | 0.1207 | 0.009 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.7311 | 0.009 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.7223 | 0.059 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.7266 | 0.009 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4622 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4841 | 0.330 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5435 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv P O |
Final Energy/Atom-7.3239 eV |
Corrected Energy-167.3284 eV
-167.3284 eV = -153.8013 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.6950 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)