Final Magnetic Moment16.362 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-2.186 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi2P3O10 + LiCoPO4 + CoO2 + LiNiPO4 |
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 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 312.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 315.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 200.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 145.6 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 118.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 295.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 218.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 221.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 187.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 312.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 291.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 145.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 218.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 145.6 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 200.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 221.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 291.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 187.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 218.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 295.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 145.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 291.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 200.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 200.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 200.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 252.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 267.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 315.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 221.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 291.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 267.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 267.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 295.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 267.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 295.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 200.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 312.4 |
BN (mp-984) | <0 0 1> | <0 1 1> | 218.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 295.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 295.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 200.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 202.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 252.0 |
Al (mp-134) | <1 1 1> | <1 1 1> | 200.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 291.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.3573 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.3623 | 0.018 | 3 |
Na2W2O7 (mp-25800) | 0.4559 | 0.021 | 3 |
Fe2PO5 (mp-24982) | 0.5005 | 0.326 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5068 | 0.142 | 3 |
Li3Co2(PO4)3 (mp-774040) | 0.2611 | 0.118 | 4 |
Li2V3(PO4)3 (mp-773679) | 0.1703 | 0.060 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.2374 | 0.098 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.1816 | 0.270 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.2462 | 0.062 | 4 |
Li4FeNi5(PO4)6 (mp-767918) | 0.1037 | 0.291 | 5 |
Li4CrNi5(PO4)6 (mp-764438) | 0.0801 | 0.149 | 5 |
Li4CoNi5(PO4)6 (mp-774312) | 0.0751 | 0.097 | 5 |
Li2Fe2Ni(PO4)3 (mp-776880) | 0.1600 | 0.185 | 5 |
Li4Fe5Ni(PO4)6 (mp-765710) | 0.1867 | 0.267 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.2420 | 0.080 | 6 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.1340 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.0778 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.1978 | 0.080 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.0981 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Ni_pv P O |
Final Energy/Atom-6.4001 eV |
Corrected Energy-285.0288 eV
Uncorrected energy = -256.0038 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -285.0288 eV
|
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)