Final Magnetic Moment1.000 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-2.480 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi11V8(PO4)12 + LiNiPO4 + Li3PO4 + Ni |
Band Gap1.659 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 228.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 114.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 206.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 258.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 344.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 258.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 169.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 238.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 197.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 253.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 197.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 238.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 312.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 197.0 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 228.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 342.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 86.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 187.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 187.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 187.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 344.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 246.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 200.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 143.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 125.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 62.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 238.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 275.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 206.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 258.3 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 200.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 143.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 159.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 285.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 312.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 315.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 238.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 187.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 147.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 312.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 258.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 287.0 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 197.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 250.0 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.1831 | 0.000 | 3 |
Ca2GeS4 (mp-540773) | 0.2436 | 0.000 | 3 |
Co2SiO4 (mp-25474) | 0.2457 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1759 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2308 | 0.000 | 3 |
LiNiPO4 (mp-25614) | 0.0963 | 0.000 | 4 |
LiNiPO4 (mp-763217) | 0.1082 | 0.050 | 4 |
LiMgPO4 (mp-9625) | 0.1111 | 0.000 | 4 |
LiTmSiO4 (mp-15066) | 0.1466 | 0.000 | 4 |
LiVPO4 (mp-25637) | 0.1170 | 0.012 | 4 |
Cr3N4 (mp-1014379) | 0.6226 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6137 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5194 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.6180 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.6354 | 0.781 | 2 |
Li4FeNi3(PO4)4 (mp-767739) | 0.0758 | 0.158 | 5 |
Li4Co3Ni(PO4)4 (mp-770952) | 0.0786 | 0.032 | 5 |
Li4VNi3(PO4)4 (mp-761403) | 0.0694 | 0.029 | 5 |
Li2MnNi(PO4)2 (mp-778744) | 0.0700 | 0.004 | 5 |
Li2FeNi(PO4)2 (mp-769706) | 0.0815 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.1390 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.1342 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.1319 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.1309 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.1164 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv P O |
Final Energy/Atom-6.7388 eV |
Corrected Energy-208.1606 eV
Uncorrected energy = -188.6866 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -208.1606 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)