Final Magnetic Moment7.000 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-2.659 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VFe(P2O7)2 |
Band Gap1.850 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 [4] |
HallP 2yb |
Point Group2 |
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 0 1> | 236.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 116.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 232.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 261.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 295.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 261.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 326.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 326.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 326.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 326.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 232.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 116.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 116.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 295.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 241.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 295.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 326.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 195.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 232.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 295.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 261.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 326.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 236.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 88.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 261.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 326.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 241.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 195.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 195.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 241.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 236.4 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 207.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 295.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 326.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 295.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 177.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 236.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 295.5 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 116.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 326.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 232.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 177.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 232.1 |
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) | 0.4000 | 0.023 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4296 | 0.034 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3349 | 0.082 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4391 | 0.028 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4045 | 0.038 | 3 |
LiVP2O7 (mp-18911) | 0.0850 | 0.033 | 4 |
LiCrP2O7 (mp-19103) | 0.0983 | 0.000 | 4 |
LiFeP2O7 (mp-19294) | 0.0943 | 0.000 | 4 |
LiScP2O7 (mp-10517) | 0.1342 | 0.000 | 4 |
LiTiP2O7 (mp-26629) | 0.1746 | 0.055 | 4 |
Li2VFe(P2O7)2 (mp-764318) | 0.0422 | 0.000 | 5 |
Li2VFe(P2O7)2 (mp-764299) | 0.0370 | 0.000 | 5 |
Li2VCr(P2O7)2 (mp-767163) | 0.0503 | 0.003 | 5 |
Li2VFe(P2O7)2 (mp-763862) | 0.0465 | 0.003 | 5 |
Li2VFe(P2O7)2 (mp-763861) | 0.0510 | 0.004 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5757 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5191 | 0.330 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5507 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Fe_pv P O |
Final Energy/Atom-7.1163 eV |
Corrected Energy-341.6108 eV
-341.6108 eV = -313.1167 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.8300 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)