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 OrderingNM |
Formation Energy / Atom-1.785 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.177 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 + CO2 + O2 |
Band Gap0.000 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 236.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 355.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 291.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 140.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 236.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 326.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 54.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 123.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 291.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 236.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 32.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 226.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 194.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 175.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 323.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 123.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 350.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 227.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 226.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 194.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 227.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 227.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 258.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 227.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 161.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 227.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 219.2 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 227.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 219.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 258.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 226.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 306.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 246.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 65.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 226.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 327.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 196.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 185.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 64.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 291.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 97.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 196.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 258.6 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.7178 | 0.102 | 3 |
V2CoO6 (mp-622217) | 0.7284 | 0.021 | 3 |
Bi2B2O7 (mp-756526) | 0.6704 | 0.080 | 3 |
V2NiO6 (mp-32382) | 0.7219 | 0.019 | 3 |
CuSeO4 (mp-554040) | 0.6924 | 0.000 | 3 |
Li2Mg11(WO4)12 (mp-853222) | 0.6143 | 0.120 | 4 |
Li3V(BO2)5 (mp-770344) | 0.6485 | 0.111 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.6433 | 0.063 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6194 | 0.124 | 4 |
MnZnPO5 (mvc-3247) | 0.6256 | 0.029 | 4 |
NaSbAsCO7 (mp-768815) | 0.2588 | 0.098 | 5 |
LiSiSbCO7 (mp-771979) | 0.2003 | 0.078 | 5 |
LiNiCSO7 (mp-770369) | 0.1759 | 0.066 | 5 |
NaSnAsCO7 (mp-772605) | 0.2576 | 0.027 | 5 |
LiCuCSO7 (mp-768599) | 0.2574 | 0.060 | 5 |
KLiMnPCO7 (mp-764256) | 0.6485 | 0.000 | 6 |
NaLiMnPCO7 (mp-763833) | 0.6161 | 0.062 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.6653 | 0.016 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P C O |
Final Energy/Atom-6.3201 eV |
Corrected Energy-153.7429 eV
Uncorrected energy = -139.0429 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -153.7429 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)