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-2.434 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi2P3O10 + Li4P2O7 + LiNiPO4 |
Band Gap3.880 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 -1> | 85.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 303.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 331.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 310.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 133.1 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 213.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 133.1 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 213.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 44.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 85.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 221.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 336.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 310.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 221.9 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 157.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 133.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 301.1 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 169.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 265.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 265.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 280.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 -1> | 170.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 112.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 266.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 236.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 266.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 266.3 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 265.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 236.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 266.3 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 170.7 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 182.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 221.9 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 298.7 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 85.3 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 331.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 355.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 331.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 315.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 236.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 168.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 270.0 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 243.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 301.1 |
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-673151) | 0.5751 | 0.039 | 3 |
MgSiO3 (mp-642228) | 0.5379 | 0.224 | 3 |
Na2Ge2O5 (mp-772769) | 0.4669 | 0.032 | 3 |
Na2Si2O5 (mp-554383) | 0.5418 | 0.003 | 3 |
Na2Si2O5 (mp-556307) | 0.5469 | 0.001 | 3 |
LiMnP2O7 (mp-31926) | 0.4340 | 0.021 | 4 |
Li2CoP2O7 (mp-761660) | 0.1401 | 0.063 | 4 |
Li2FeP2O7 (mp-761460) | 0.1809 | 0.052 | 4 |
MgP2WO7 (mvc-1387) | 0.3985 | 0.423 | 4 |
Rb2Ca2(SiO3)3 (mp-1020641) | 0.4425 | 0.000 | 4 |
K2Mn2Zn4Si4O15 (mp-567173) | 0.6584 | 0.004 | 5 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.6906 | 0.280 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.4323 eV |
Corrected Energy-338.1499 eV
Uncorrected energy = -308.7499 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -338.1499 eV
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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)