Final Magnetic Moment1.997 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-2.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSnPO4 + LiSn2(PO4)3 + Li3PO4 + Ni |
Band Gap2.172 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 359.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 222.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 228.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 359.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 261.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 228.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 196.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 130.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 98.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 222.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 294.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 222.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 312.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 212.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 359.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 182.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 359.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 98.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 319.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 359.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 212.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 196.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 222.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 98.0 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 312.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 98.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 244.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 249.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 296.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 130.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 98.0 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 244.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 273.5 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 244.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 228.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 228.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 244.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 294.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 249.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 326.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 273.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 312.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 294.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 294.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 196.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 266.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 294.0 |
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 |
---|---|---|---|
Mn2PO5 (mp-771449) | 0.5879 | 1.293 | 3 |
La2SiO5 (mp-771045) | 0.5892 | 0.050 | 3 |
Ca2SiO4 (mp-758006) | 0.4959 | 0.058 | 3 |
Ca2SiO4 (mp-675299) | 0.5929 | 0.105 | 3 |
In2PO5 (mp-31232) | 0.5670 | 0.000 | 3 |
Na8Fe7(PO4)8 (mp-764167) | 0.4111 | 0.252 | 4 |
Li3Sb(PO4)2 (mp-774714) | 0.4510 | 0.061 | 4 |
Na4VP2O9 (mp-705037) | 0.4605 | 0.000 | 4 |
Li3Sb(PO4)2 (mp-759416) | 0.4704 | 0.081 | 4 |
Li7Mn(PO4)4 (mp-850224) | 0.4406 | 0.068 | 4 |
Li2CrSn(PO4)2 (mp-761289) | 0.3411 | 0.179 | 5 |
Li4Cu3Sn(PO4)4 (mp-849752) | 0.3205 | 0.077 | 5 |
Li2CuSb(PO4)2 (mp-772561) | 0.3523 | 0.107 | 5 |
Li4MnSn3(PO4)4 (mp-772661) | 0.1628 | 0.062 | 5 |
Li4CoSn3(PO4)4 (mp-762181) | 0.2452 | 0.088 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6428 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6314 | 0.028 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6415 | 0.008 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6420 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6413 | 0.466 | 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-6.3945 eV |
Corrected Energy-192.4467 eV
-192.4467 eV = -179.0460 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 2.1640 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)