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 OrderingFM |
Formation Energy / Atom-2.321 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSn2(PO4)3 + Li3PO4 + Ni |
Band Gap2.114 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 0 1> | 184.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 277.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 215.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 86.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 207.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 307.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 260.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 209.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 338.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 243.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 260.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 152.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 246.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 277.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 277.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 209.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 262.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 304.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 260.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 123.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 228.4 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 277.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 304.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 184.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 215.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 76.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 262.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 277.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 277.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 207.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 228.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 260.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 277.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 153.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 277.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 304.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 260.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 262.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 338.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 207.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 92.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 215.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 209.7 |
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 |
---|---|---|---|
Mn2SiO4 (mp-18928) | 0.3889 | 0.000 | 3 |
Na2BeF4 (mp-3318) | 0.4129 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.4034 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.4137 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.3623 | 0.000 | 3 |
Li3Mn(PO4)2 (mp-771633) | 0.2686 | 0.020 | 4 |
LiFePO4 (mp-761468) | 0.2505 | 0.056 | 4 |
Li3Sb(PO4)2 (mp-774714) | 0.2295 | 0.061 | 4 |
Li7Mn(PO4)4 (mp-850224) | 0.2294 | 0.068 | 4 |
LiCoPO4 (mp-761976) | 0.2718 | 0.053 | 4 |
Li2CuBi(PO4)2 (mp-778969) | 0.2240 | 0.105 | 5 |
Li4Cr3Ni(PO4)4 (mp-761372) | 0.2334 | 0.056 | 5 |
Li4MnCu3(PO4)4 (mp-767040) | 0.2317 | 0.043 | 5 |
Li2VSn(PO4)2 (mp-769854) | 0.1550 | 0.072 | 5 |
Li4MnCr3(PO4)4 (mp-768041) | 0.2291 | 0.005 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.3136 | 0.021 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3233 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.3176 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.3185 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.3190 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv Sn_d P O |
Final Energy/Atom-6.3379 eV |
Corrected Energy-193.0260 eV
-193.0260 eV = -177.4614 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.3280 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)