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-2.453 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ni3(P2O7)2 + Li4P2O7 |
Band Gap4.171 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 -1> | 190.0 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 278.8 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 247.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 175.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 321.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 273.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 136.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 293.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 234.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 227.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 256.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 227.6 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 247.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 119.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 134.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 179.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 314.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 190.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 315.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 348.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 249.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 234.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 249.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 321.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 227.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 269.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 293.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 352.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 293.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 247.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 320.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 224.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 234.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 293.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 119.6 |
Te2W (mp-22693) | <0 1 1> | <1 -1 -1> | 282.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 352.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 257.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 293.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 314.3 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 256.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 192.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 288.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 273.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 256.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 119.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 136.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 224.2 |
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 |
---|---|---|---|
NaAsO3 (mp-17868) | 0.5821 | 0.002 | 3 |
MgSiO3 (mp-557803) | 0.5799 | 0.011 | 3 |
MgSiO3 (mp-644879) | 0.5757 | 0.049 | 3 |
MgSiO3 (mp-1020118) | 0.5461 | 0.017 | 3 |
MgSiO3 (mp-1020124) | 0.5677 | 0.008 | 3 |
Li4V2Si4O13 (mp-853175) | 0.4061 | 0.027 | 4 |
Li4Fe2Si4O13 (mp-762844) | 0.4378 | 0.044 | 4 |
Li2Si2WO7 (mp-767008) | 0.3633 | 0.043 | 4 |
Li2CoP2O7 (mp-761658) | 0.1728 | 0.047 | 4 |
Li2MnP2O7 (mp-689968) | 0.1749 | 0.040 | 4 |
Li2MnSO4F3 (mp-770642) | 0.6618 | 0.084 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6640 | 0.000 | 5 |
KNa2Zn3(PO4)3 (mp-14536) | 0.6200 | 0.001 | 5 |
SrMgNi(PO4)2 (mvc-2996) | 0.6423 | 0.010 | 5 |
Al4Si2Sn13(SbO14)2 (mvc-9084) | 0.6462 | 0.166 | 5 |
CaMg2TiAl2SiO10 (mp-534863) | 0.7044 | 0.014 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6932 | 0.000 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7281 | 0.021 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7318 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7389 | 0.002 | 7 |
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-6.4514 eV |
Corrected Energy-337.9854 eV
-337.9854 eV = -309.6653 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.6560 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)