Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.612 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 + LiPO3 + V(PO3)3 + P |
Band Gap2.604 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 MauguinR3 [146] |
HallR 3 |
Point Group1 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 115.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 276.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 140.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 244.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 211.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 211.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 276.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 276.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 276.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 231.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 92.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 211.3 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 122.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 276.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 281.7 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 281.7 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 281.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 211.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 211.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 211.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 276.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 276.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 276.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 70.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 92.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 211.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 211.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 211.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 92.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 211.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 276.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 276.0 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 281.7 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 281.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 281.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 122.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 276.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 152.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 276.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 211.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 92.0 |
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 |
---|---|---|---|
V2P3O10 (mp-540351) | 0.5054 | 0.116 | 3 |
Fe3(P2O7)2 (mvc-12221) | 0.5155 | 0.327 | 3 |
Fe3(P2O7)2 (mp-540486) | 0.5126 | 0.327 | 3 |
Co2P3O10 (mp-25658) | 0.5131 | 0.123 | 3 |
Ni2P3O10 (mp-25610) | 0.4864 | 0.052 | 3 |
LiCr(PO3)3 (mp-780193) | 0.4548 | 0.128 | 4 |
LiCu(PO3)3 (mp-759435) | 0.4483 | 0.029 | 4 |
Li2Mo(PO3)5 (mp-540310) | 0.4739 | 0.062 | 4 |
LiCr(PO3)3 (mp-31712) | 0.4614 | 0.024 | 4 |
LiNi(PO3)3 (mp-32322) | 0.1469 | 0.029 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.6057 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.6310 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.6204 | 0.026 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.6043 | 0.035 | 5 |
LiMnPO4F (mp-762774) | 0.5990 | 0.324 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7337 | 0.003 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7046 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.1666 eV |
Corrected Energy-433.3390 eV
-433.3390 eV = -401.3285 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 6.7280 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)