Final Magnetic Moment3.000 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-2.232 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi2P3O10 + LiPO3 + O2 |
Band Gap0.073 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) | <0 0 1> | <0 0 1> | 125.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 176.9 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 249.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 316.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 235.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 119.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 226.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 226.1 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 243.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 249.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 345.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 271.4 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 135.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 235.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 208.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 117.9 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 208.4 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 162.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 282.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 90.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 327.3 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 138.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 135.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 328.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 135.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 135.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 131.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 45.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 226.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 316.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 316.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 226.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 135.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 251.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 328.4 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 226.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 282.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 294.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 117.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 157.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 271.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 187.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 271.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 271.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 311.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 261.8 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 90.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 135.7 |
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 |
---|---|---|---|
Mn7(P2O7)4 (mp-779406) | 0.5467 | 0.000 | 3 |
Mn4P7O24 (mp-540414) | 0.5200 | 0.015 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.5305 | 0.032 | 3 |
Sn2Ge2O7 (mp-768877) | 0.5463 | 0.039 | 3 |
Mn4P7O24 (mp-690039) | 0.5332 | 0.015 | 3 |
LiCoP2O7 (mp-767244) | 0.3527 | 0.033 | 4 |
LiFeP2O7 (mp-31870) | 0.3968 | 0.027 | 4 |
LiMoP2O7 (mp-32042) | 0.3945 | 0.021 | 4 |
LiMnP2O7 (mp-689993) | 0.3996 | 0.027 | 4 |
LiVP2O7 (mp-540417) | 0.3978 | 0.030 | 4 |
Ca2Fe2Si5HO15 (mp-743675) | 0.5954 | 0.007 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.6128 | 0.010 | 5 |
LiMnPH2O5 (mp-763846) | 0.6162 | 0.043 | 5 |
LiV2P4(HO8)2 (mp-777090) | 0.6102 | 0.053 | 5 |
LiCd4Ge5HO15 (mp-24405) | 0.6108 | 0.000 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6990 | 0.045 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.7500 | 0.002 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6986 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6732 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6726 | 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-6.4113 eV |
Corrected Energy-155.2095 eV
-155.2095 eV = -141.0494 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 4.3280 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)