Final Magnetic Moment0.565 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.619 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6V3P8O29 + CrPO4 + Cr(PO3)3 + VP2O7 |
Band Gap0.000 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 159.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 323.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 323.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 258.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 323.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 323.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 258.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 323.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 323.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 323.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 159.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 323.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 258.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 323.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 240.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 323.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 193.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 258.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 323.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 159.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 323.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 323.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 323.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 323.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 258.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 323.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 323.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 323.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 323.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 323.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 323.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 323.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 240.1 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 258.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 193.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 240.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 258.5 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 323.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 159.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 193.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 193.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 323.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 323.1 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 258.5 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 323.1 |
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) | 0.3529 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.3577 | 0.031 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.4180 | 0.366 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3118 | 0.098 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.3586 | 0.366 | 3 |
LiVP2O7 (mp-18911) | 0.2978 | 0.025 | 4 |
LiCrP2O7 (mp-19103) | 0.3138 | 0.070 | 4 |
LiFeP2O7 (mp-19294) | 0.3062 | 0.164 | 4 |
LiTiP2O7 (mp-26629) | 0.3106 | 0.055 | 4 |
LiCoP2O7 (mp-31535) | 0.3146 | 0.057 | 4 |
LiVCr(P2O7)2 (mp-765174) | 0.0485 | 0.134 | 5 |
LiVCr(P2O7)2 (mp-765117) | 0.0374 | 0.197 | 5 |
LiVCr(P2O7)2 (mp-765163) | 0.0459 | 0.044 | 5 |
LiVCr(P2O7)2 (mp-765181) | 0.0659 | 0.004 | 5 |
LiVCr(P2O7)2 (mp-765180) | 0.0714 | 0.208 | 5 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.7478 | 0.059 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4972 | 0.003 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4965 | 0.041 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5625 | 0.068 | 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-7.2878 eV |
Corrected Energy-665.4391 eV
Uncorrected energy = -612.1711 eV
Composition-based energy adjustment (-0.687 eV/atom x 56.0 atoms) = -38.4720 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -665.4391 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)