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 OrderingUnknown |
Formation Energy / Atom-2.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + O2 + LiCu(PO3)3 + CuP4O11 |
Band Gap0.672 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 291.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 102.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.7 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 122.3 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 204.2 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 151.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 166.7 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 125.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.7 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 291.1 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 291.1 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 250.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 166.7 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 218.3 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 122.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 102.1 |
| GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 151.6 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 102.1 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 122.3 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 291.1 |
| SiC (mp-7631) | <1 0 1> | <0 1 0> | 145.5 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 244.7 |
| C (mp-66) | <1 0 0> | <1 0 1> | 166.7 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 125.4 |
| Mg (mp-153) | <1 0 1> | <1 0 -1> | 151.6 |
| GaP (mp-2490) | <1 1 0> | <0 1 0> | 291.1 |
| TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 125.4 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 122.3 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 204.2 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 291.1 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 291.1 |
| SiC (mp-11714) | <1 0 0> | <0 1 0> | 291.1 |
| Si (mp-149) | <1 1 0> | <0 1 0> | 291.1 |
| Si (mp-149) | <1 1 1> | <1 0 0> | 102.1 |
| C (mp-48) | <1 0 0> | <0 1 0> | 291.1 |
| C (mp-48) | <1 1 0> | <1 0 0> | 102.1 |
| ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 218.3 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 244.7 |
| SiC (mp-8062) | <1 1 0> | <0 1 0> | 218.3 |
| Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 122.3 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 218.3 |
| CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 250.8 |
| CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 291.1 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 122.3 |
| ZnO (mp-2133) | <1 0 1> | <0 1 0> | 291.1 |
| ZnO (mp-2133) | <1 1 1> | <0 1 0> | 291.1 |
| Ge (mp-32) | <1 0 0> | <1 0 1> | 166.7 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 218.3 |
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 |
|---|---|---|---|
| LiCu(PO3)4 (mp-757306) | 0.4309 | 0.014 | 4 |
| Li7Mn2P7O24 (mp-761597) | 0.4688 | 0.063 | 4 |
| LiSb(PO3)4 (mp-762336) | 0.4912 | 0.081 | 4 |
| Li2Cr(PO3)4 (mp-774367) | 0.3910 | 0.077 | 4 |
| NaCu(PO3)4 (mp-776597) | 0.2756 | 0.003 | 4 |
| Co(PO3)3 (mp-31564) | 0.5230 | 0.060 | 3 |
| CuP4O11 (mp-505436) | 0.5079 | 0.000 | 3 |
| Fe(PO3)3 (mp-540314) | 0.5436 | 0.065 | 3 |
| Cu(PO3)2 (mp-17224) | 0.5447 | 0.000 | 3 |
| Cr(PO3)2 (mp-775457) | 0.4847 | 0.022 | 3 |
| SrMgSn(PO4)2 (mvc-2716) | 0.6864 | 0.079 | 5 |
| SrZnSn(PO4)2 (mvc-2777) | 0.6996 | 0.081 | 5 |
| Rb6In2Co2Si9O26 (mp-705177) | 0.6866 | 0.000 | 5 |
| NaZnFe2(PO4)3 (mp-566178) | 0.6745 | 0.006 | 5 |
| Eu2KSi4O10F (mp-561529) | 0.6432 | 0.000 | 5 |
| SiBHC3NCl2 (mp-698440) | 0.7350 | 0.910 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv O P Cu_pv |
Final Energy/Atom-6.7163 eV |
Corrected Energy-258.6402 eV
-258.6402 eV = -241.7852 eV (uncorrected energy) - 16.8550 eV (MP Anion 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)