Final Magnetic Moment0.003 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-2.428 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn3(PO4)2 + LiPO3 |
Band Gap3.084 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 285.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 285.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 204.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 285.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 326.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 292.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 285.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 203.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 122.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 244.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 246.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 285.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 250.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 285.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 246.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 250.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 204.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 285.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 285.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 326.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 285.5 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 134.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 246.8 |
C (mp-66) | <1 0 0> | <1 -1 0> | 178.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 163.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 244.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 285.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 123.0 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 254.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 203.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 163.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 285.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 203.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 285.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 203.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 250.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 81.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 285.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 236.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 285.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 326.3 |
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 |
---|---|---|---|
Cr3P4O15 (mp-763487) | 0.5984 | 0.087 | 3 |
Fe3P4O15 (mp-705395) | 0.5811 | 0.391 | 3 |
Co6P7O24 (mp-705347) | 0.6087 | 0.001 | 3 |
Mn2P3O10 (mp-31981) | 0.5444 | 0.030 | 3 |
Cr6P7O24 (mp-705405) | 0.5477 | 0.021 | 3 |
LiNi(PO3)4 (mp-868755) | 0.5172 | 0.062 | 4 |
LiSb2P5O16 (mp-684104) | 0.5250 | 0.048 | 4 |
Li2Sn(PO3)4 (mp-863365) | 0.5001 | 0.055 | 4 |
LiMn2(PO3)5 (mp-689938) | 0.5037 | 0.455 | 4 |
LiCr6P7O24 (mp-705403) | 0.4658 | 0.704 | 4 |
KCu3Ag(MoO4)4 (mp-699550) | 0.6153 | 0.019 | 5 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.6196 | 0.283 | 5 |
RbLiV(PO4)2 (mp-764302) | 0.6290 | 0.056 | 5 |
LiTiCrSO8 (mp-767801) | 0.6520 | 0.079 | 5 |
CaAl2Si4(H2O7)2 (mp-706640) | 0.6258 | 0.279 | 5 |
InBP2H5NO9 (mp-752709) | 0.7394 | 0.000 | 6 |
KNaZr2Be(PO4)4 (mp-684950) | 0.7206 | 0.936 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.7484 | 0.025 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.6432 eV |
Corrected Energy-325.2516 eV
-325.2516 eV = -305.5875 eV (uncorrected energy) - 19.6641 eV (MP Anion 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)