Final Magnetic Moment3.000 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-2.470 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + LiPO3 |
Band Gap0.596 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 |
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) | <0 0 1> | <0 1 0> | 142.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 221.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 314.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 236.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 231.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 285.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 274.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 115.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 255.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 246.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 54.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 191.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 219.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 191.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 221.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 142.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 191.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 63.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 221.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 191.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 231.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 192.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 115.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 192.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 192.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 221.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 289.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 246.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 314.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 147.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 236.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 190.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 219.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 246.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 137.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 115.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 190.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 192.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 57.9 |
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 |
---|---|---|---|
V3(PO4)2 (mp-853189) | 0.3672 | 0.016 | 3 |
Fe3(SiO4)2 (mp-31859) | 0.2612 | 0.172 | 3 |
Ni3(PO4)2 (mp-25712) | 0.3260 | 0.000 | 3 |
Mg3(PO4)2 (mp-560623) | 0.3207 | 0.014 | 3 |
Fe19(SiO4)12 (mp-775380) | 0.2633 | 0.542 | 3 |
Li2Fe(PO4)2 (mp-762711) | 0.1563 | 0.259 | 4 |
Li3Mn3(PO4)4 (mp-762574) | 0.2809 | 0.129 | 4 |
LiMn2(PO4)2 (mp-767230) | 0.2705 | 0.007 | 4 |
LiV2(PO4)2 (mp-767232) | 0.2370 | 0.013 | 4 |
LiNi2(PO4)2 (mp-767051) | 0.2215 | 0.045 | 4 |
Fe21O32 (mp-698578) | 0.7247 | 0.195 | 2 |
VO2 (mvc-6918) | 0.7381 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7031 | 0.387 | 2 |
Fe5O8 (mp-543082) | 0.6327 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.7381 | 0.009 | 2 |
Li10Mg12Fe(PO4)12 (mp-850147) | 0.4991 | 0.037 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.5030 | 0.077 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.5484 | 0.258 | 5 |
LiAlPO4F (mp-41795) | 0.5636 | 0.009 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.5519 | 0.123 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.7358 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6623 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6870 | 0.080 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.2562 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6584 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.7843 eV |
Corrected Energy-190.7201 eV
Uncorrected energy = -176.3921 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -190.7201 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)