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 OrderingNM |
Formation Energy / Atom-2.354 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.179 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSnPO4 + Sn3(PO4)2 + Li5Cr3(PO4)4 + Sn |
Band Gap2.064 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 129.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 291.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 230.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 215.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 259.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 129.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 153.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 311.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 241.7 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 230.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 194.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 244.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 207.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 323.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 122.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 153.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 215.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 291.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 259.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 241.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 215.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 153.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 226.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 230.8 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 230.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 311.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 215.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 291.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 311.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 259.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 230.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.4 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 76.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 177.2 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 278.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 244.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 265.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 265.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 97.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 230.8 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 230.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 311.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 291.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 244.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 287.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 129.6 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 207.4 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 278.4 |
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 |
---|---|---|---|
Ba2GeO4 (mp-752410) | 0.5365 | 0.050 | 3 |
Na2FeO4 (mp-775050) | 0.5449 | 0.203 | 3 |
V3BO6 (mp-770370) | 0.5523 | 0.109 | 3 |
Na2BeF4 (mp-3318) | 0.5383 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.5158 | 0.000 | 3 |
Li3Mn(PO4)2 (mp-771633) | 0.4209 | 0.020 | 4 |
Li3Sb(PO4)2 (mp-774714) | 0.3673 | 0.061 | 4 |
Li7Mn(PO4)4 (mp-850224) | 0.3328 | 0.068 | 4 |
LiCdPO4 (mp-556786) | 0.4052 | 0.000 | 4 |
LiCrPO4 (mp-25507) | 0.4232 | 0.547 | 4 |
Li2MnSn(PO4)2 (mp-861541) | 0.3292 | 0.058 | 5 |
Li4Cu3Sb(PO4)4 (mp-762224) | 0.3118 | 0.070 | 5 |
Li2NiSn(PO4)2 (mp-773195) | 0.2827 | 0.149 | 5 |
Li2VSn(PO4)2 (mp-769854) | 0.3348 | 0.067 | 5 |
Li4NiSn3(PO4)4 (mp-776804) | 0.3411 | 0.087 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.5144 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.5061 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.5060 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5094 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.5064 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Sn_d P O |
Final Energy/Atom-6.6575 eV |
Corrected Energy-201.6728 eV
-201.6728 eV = -186.4101 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.0260 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)