Final Magnetic Moment4.000 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-2.574 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnP2O7 |
Band Gap1.286 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> | 128.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 233.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 -1 0> | 128.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 134.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 232.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 144.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.7 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 257.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 240.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 288.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 209.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 233.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 192.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 144.2 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 119.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 209.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 293.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 218.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 293.0 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 321.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 251.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 251.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 269.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 240.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 288.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 174.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 160.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 232.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 167.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 272.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 192.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 194.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 257.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 311.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 311.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 272.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 96.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 291.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 272.3 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 119.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 314.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 194.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 224.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 96.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 224.5 |
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 |
---|---|---|---|
Cu4(PO4)3 (mp-26742) | 0.5124 | 0.028 | 3 |
Cr2P2O7 (mp-705599) | 0.5527 | 0.000 | 3 |
Na2Si3O7 (mp-556198) | 0.5539 | 0.016 | 3 |
Cu2P3O10 (mp-26532) | 0.4304 | 0.038 | 3 |
Mn2P3O10 (mp-31981) | 0.4929 | 0.030 | 3 |
LiMnP2O7 (mp-762788) | 0.4012 | 0.019 | 4 |
Li2Cu3(P2O7)2 (mp-759938) | 0.4582 | 0.045 | 4 |
Li2CrP2O7 (mp-761383) | 0.3983 | 0.048 | 4 |
ZnCuP2O7 (mvc-6712) | 0.3223 | 0.025 | 4 |
MgCuP2O7 (mvc-6731) | 0.4521 | 0.000 | 4 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.5675 | 0.010 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.5489 | 0.046 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.5521 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.5677 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.5949 | 0.010 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.1137 eV |
Corrected Energy-169.6955 eV
-169.6955 eV = -156.5017 eV (uncorrected energy) - 9.8321 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)