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 OrderingAFM |
Formation Energy / Atom-2.460 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSnPO4 + LiMnPO4 |
Band Gap2.935 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 360.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 98.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 323.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 196.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 315.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 189.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 131.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 215.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 229.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 229.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 245.2 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 245.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 262.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 315.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 196.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 315.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 131.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 295.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 262.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 315.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 360.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 223.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 297.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 164.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 131.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 183.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 323.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 293.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 328.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 295.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 131.2 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 245.2 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 315.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 131.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 315.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 275.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 223.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 315.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 215.7 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 293.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 315.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 196.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 223.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 215.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 360.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 275.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 98.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 269.7 |
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 |
---|---|---|---|
La2SiO5 (mp-771045) | 0.5812 | 0.050 | 3 |
Fe4P2O9 (mp-637226) | 0.5932 | 0.391 | 3 |
Ca2SiO4 (mp-758006) | 0.4793 | 0.058 | 3 |
Ca3SiO5 (mp-554141) | 0.5885 | 0.061 | 3 |
Ni4P2O9 (mp-771899) | 0.5911 | 0.037 | 3 |
Na8Fe7(PO4)8 (mp-764167) | 0.4222 | 0.252 | 4 |
Li3Sb(PO4)2 (mp-774714) | 0.4123 | 0.061 | 4 |
Li4V2(PO4)3 (mp-770403) | 0.4713 | 0.070 | 4 |
Li7Mn(PO4)4 (mp-850224) | 0.4770 | 0.068 | 4 |
LiCdPO4 (mp-556786) | 0.4583 | 0.000 | 4 |
Li2CrSn(PO4)2 (mp-761289) | 0.3462 | 0.179 | 5 |
Li2FeSn(PO4)2 (mp-772694) | 0.3466 | 0.063 | 5 |
Li2CuSb(PO4)2 (mp-772561) | 0.2891 | 0.107 | 5 |
Li4CoSn3(PO4)4 (mp-762181) | 0.3354 | 0.088 | 5 |
Li4NiSn3(PO4)4 (mp-776804) | 0.1628 | 0.087 | 5 |
Li3MnFeCo(PO4)3 (mp-764912) | 0.6286 | 0.282 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6269 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6169 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6230 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6256 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sn_d P O |
Final Energy/Atom-6.6275 eV |
Corrected Energy-396.9773 eV
-396.9773 eV = -371.1423 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 3.3617 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)