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-2.533 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP(HO2)2 + LiMnPO4 + Li3PO4 |
Band Gap4.176 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 104.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 224.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 192.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 32.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 281.8 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 84.5 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 173.8 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 208.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 321.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 160.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 54.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 271.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 168.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 32.3 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 139.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 121.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 121.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 257.0 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 139.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 64.2 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 257.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 264.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 224.9 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 84.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 281.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 48.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 160.6 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 169.0 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 281.8 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 173.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 161.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 96.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 257.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 173.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 161.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 321.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 281.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 192.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 281.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 192.7 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 173.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 323.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 54.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 264.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 321.2 |
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 |
---|---|---|---|
Mn4P4O13 (mp-697863) | 0.6561 | 0.040 | 3 |
Eu2Al4O9 (mp-771815) | 0.6910 | 0.101 | 3 |
La2Ga4O9 (mp-771697) | 0.6752 | 0.088 | 3 |
Ni2P2O7 (mp-565747) | 0.6820 | 0.003 | 3 |
V2P2O7 (mp-768024) | 0.6992 | 0.025 | 3 |
NaMo2P2O9 (mp-1013843) | 0.6699 | 0.070 | 4 |
Li2Cr2P2O9 (mp-761438) | 0.6312 | 0.211 | 4 |
Li2V2P2O9 (mp-763654) | 0.6308 | 0.212 | 4 |
SrV2P2O9 (mp-25797) | 0.6296 | 0.040 | 4 |
NaV2P2O9 (mp-1094113) | 0.6383 | 0.029 | 4 |
Li3FeP2HO8 (mp-780557) | 0.0801 | 0.034 | 5 |
Li3VP2HO8 (mp-779236) | 0.0665 | 0.041 | 5 |
Li3CrP2HO8 (mp-762840) | 0.3879 | 0.044 | 5 |
CaVNiP2O9 (mp-25785) | 0.6099 | 0.161 | 5 |
CaCrNiP2O9 (mvc-8343) | 0.5957 | 0.000 | 5 |
NaFeBP2H3O10 (mp-541793) | 0.7340 | 0.110 | 6 |
NaVBP2H3O10 (mp-542218) | 0.7445 | 0.032 | 6 |
NaAlBP2H3O10 (mp-24646) | 0.7181 | 0.004 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-6.6154 eV |
Corrected Energy-426.1196 eV
-426.1196 eV = -396.9229 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7234 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)