Final Magnetic Moment6.000 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-2.657 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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 ToLi6V3P8O29 + Mn(PO3)2 + Mn2P2O7 |
Band Gap0.515 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 203.0 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 206.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 270.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 324.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 241.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 324.3 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 259.5 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 324.3 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 324.3 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 324.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 87.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 161.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 324.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 161.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 270.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 324.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 324.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 135.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 203.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 324.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 324.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 118.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 259.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 324.3 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 194.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 241.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 135.3 |
MoS2 (mp-1434) | <1 0 1> | <1 1 -1> | 206.9 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 324.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 262.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 203.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 203.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 118.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 203.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 270.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 87.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 161.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 -1> | 324.3 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 324.3 |
Mg (mp-153) | <1 0 1> | <0 1 -1> | 324.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 237.5 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 135.3 |
LaF3 (mp-905) | <1 0 0> | <0 1 -1> | 259.5 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 270.7 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 241.7 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 241.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 87.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 161.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 -1> | 324.3 |
Ni (mp-23) | <1 0 0> | <1 -1 -1> | 234.2 |
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) | 0.4176 | 0.020 | 3 |
Co5(P3O11)2 (mp-31617) | 0.4433 | 0.031 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.3459 | 0.098 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4410 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4201 | 0.366 | 3 |
LiVP2O7 (mp-18911) | 0.1083 | 0.025 | 4 |
LiCrP2O7 (mp-19103) | 0.1440 | 0.075 | 4 |
LiFeP2O7 (mp-19294) | 0.1272 | 0.166 | 4 |
LiScP2O7 (mp-10517) | 0.1350 | 0.000 | 4 |
LiTiP2O7 (mp-26629) | 0.1875 | 0.055 | 4 |
Li4MnV3(P2O7)4 (mp-850462) | 0.0242 | 0.087 | 5 |
Li2MnV(P2O7)2 (mp-764893) | 0.0319 | 0.159 | 5 |
Li2MnV(P2O7)2 (mp-779885) | 0.0328 | 0.181 | 5 |
Li4MnV3(P2O7)4 (mp-774323) | 0.0310 | 0.008 | 5 |
Li4MnV3(P2O7)4 (mp-780005) | 0.0318 | 0.000 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5784 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5071 | 0.331 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5454 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-7.1927 eV |
Corrected Energy-342.8688 eV
-342.8688 eV = -316.4790 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7257 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)