Final Magnetic Moment14.998 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-2.609 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2P2O7 + Li4P2O7 |
Band Gap3.574 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) | <1 0 1> | <0 1 -1> | 312.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 195.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 184.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 187.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 312.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 195.3 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 1> | 267.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 152.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 211.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 211.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 195.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 244.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 203.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 142.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 147.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 169.4 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 213.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 171.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 195.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 106.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 312.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 211.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 341.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 296.4 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 195.3 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 267.2 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 195.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 187.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 338.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 257.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 308.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 250.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 203.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.4 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 312.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 338.7 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 250.2 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 187.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 265.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 110.5 |
Te2W (mp-22693) | <1 1 1> | <1 -1 0> | 231.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 247.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 184.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 110.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 257.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 110.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 331.4 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 318.8 |
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 |
---|---|---|---|
Fe3(P2O7)2 (mvc-12221) | 0.4473 | 0.327 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.4204 | 0.162 | 3 |
NaPO3 (mp-864891) | 0.4378 | 0.002 | 3 |
NaAsO3 (mp-17868) | 0.4512 | 0.002 | 3 |
P4W3O14 (mvc-1031) | 0.4478 | 0.315 | 3 |
Li2V3(P2O7)2 (mp-765021) | 0.2503 | 0.044 | 4 |
Li2Co3(P2O7)2 (mp-585195) | 0.1413 | 0.049 | 4 |
Li2Ni3(P2O7)2 (mp-765858) | 0.2904 | 0.034 | 4 |
Li2Co3(P2O7)2 (mp-540469) | 0.1466 | 0.049 | 4 |
Li2Fe3(P2O7)2 (mp-689958) | 0.2811 | 0.382 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.4983 | 0.087 | 5 |
MnFeCo(PO4)3 (mp-764410) | 0.5143 | 0.028 | 5 |
KLiTi2(PO5)2 (mp-774482) | 0.4882 | 0.027 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.5149 | 0.300 | 5 |
LiMnPO4F (mp-762774) | 0.4407 | 0.324 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6290 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6484 | 0.257 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6579 | 1.367 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6517 | 0.018 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6500 | 0.081 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5723 | 0.068 | 7 |
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-7.2764 eV |
Corrected Energy-182.2326 eV
-182.2326 eV = -167.3580 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.0426 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)