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-2.571 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnP2O7 |
Band Gap0.907 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 [1] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 131.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 131.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 201.5 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 202.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 196.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 294.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 229.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 212.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 241.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 229.3 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 275.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 201.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 229.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 120.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 106.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 137.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 106.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.1 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 161.9 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 318.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 241.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 229.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 253.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 85.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 275.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 229.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 282.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 229.3 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 201.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 201.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 229.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 120.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 229.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 196.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 229.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 229.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 241.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 163.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 305.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 161.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 163.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 229.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 161.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 332.6 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.4827 | 0.006 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.3859 | 0.031 | 3 |
Ni6P7O24 (mp-504372) | 0.4644 | 0.023 | 3 |
Cr4Si4O13 (mp-768078) | 0.4535 | 0.079 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.4444 | 0.028 | 3 |
Li3V2P5O18 (mp-697772) | 0.3997 | 0.092 | 4 |
LiCoP2O7 (mp-504214) | 0.3664 | 0.041 | 4 |
Li3Cr2P5O18 (mp-540364) | 0.3451 | 0.092 | 4 |
LiV(PO4)2 (mp-32422) | 0.4021 | 0.108 | 4 |
LiFeP2O7 (mp-697764) | 0.3714 | 0.021 | 4 |
LiFeP2HO8 (mp-762277) | 0.5788 | 0.072 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.6188 | 0.039 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.5214 | 0.046 | 5 |
LiMnPO4F (mp-763235) | 0.6404 | 0.030 | 5 |
LiCuPO4F (mp-25405) | 0.5942 | 0.045 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.4582 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.4927 | 0.028 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.5429 | 0.709 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.5410 | 0.008 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.5452 | 0.007 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7454 | 0.002 | 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-7.1103 eV |
Corrected Energy-169.6207 eV
-169.6207 eV = -156.4269 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)