Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.703 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2(PO4)3 + Li3PO4 |
Band Gap1.724 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 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 62.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 302.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 310.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 181.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 209.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 302.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 209.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 209.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.5 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 104.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 181.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 104.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 209.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 302.6 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 304.0 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 261.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 260.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 62.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 209.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 302.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 242.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 209.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 62.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 302.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 302.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 62.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 209.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 302.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 186.4 |
SiC (mp-11714) | <0 0 1> | <0 1 -1> | 304.0 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 260.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 244.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 244.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 260.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 260.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 186.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 248.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 260.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 242.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 209.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 260.7 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 209.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 302.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 310.7 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 261.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 209.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 248.6 |
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 |
---|---|---|---|
Na3VP2O9 (mp-863292) | 0.4869 | 0.033 | 4 |
Li3Cr2(PO4)3 (mp-31706) | 0.4813 | 0.000 | 4 |
Li3Mn2(PO4)3 (mp-31938) | 0.4768 | 0.035 | 4 |
Li2V3(P2O7)2 (mp-765021) | 0.4823 | 0.055 | 4 |
Li3Co2(PO4)3 (mp-775012) | 0.4668 | 0.039 | 4 |
MoO2 (mvc-6944) | 0.7070 | 0.290 | 2 |
Ni7(PO4)6 (mp-704235) | 0.4956 | 0.107 | 3 |
V4Si4O13 (mp-768099) | 0.5619 | 0.061 | 3 |
MnCrO4 (mp-769911) | 0.5784 | 0.052 | 3 |
Li2Cr5O12 (mp-773797) | 0.5394 | 0.077 | 3 |
Li3V5O12 (mp-777032) | 0.5786 | 0.028 | 3 |
Li3MnV(PO4)3 (mp-775267) | 0.5071 | 0.036 | 5 |
Li3MnV(PO4)3 (mp-778888) | 0.5073 | 0.049 | 5 |
Li4MnV(PO4)3 (mp-770136) | 0.5122 | 0.028 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.5055 | 0.053 | 5 |
Li6MnV3(PO4)6 (mp-779201) | 0.5062 | 0.026 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6505 | 0.001 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6241 | 0.084 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6550 | 0.090 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5839 | 0.020 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6531 | 0.083 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5893 | 0.002 | 7 |
Na2Ca4ZrNbSi4O17F (mp-6903) | 0.7339 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-6.8316 eV |
Corrected Energy-308.8293 eV
-308.8293 eV = -286.9283 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 5.0460 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)