material
Li2CoP2O7
ID:
mp-540257
DOI:
10.17188/1263793
Final Magnetic Moment6.024 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + LiPO3 |
Band Gap3.044 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 |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 1 -1> | 248.0 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 211.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 258.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 295.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 261.8 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 195.2 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 199.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 339.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 130.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 165.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 325.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 221.3 |
| InAs (mp-20305) | <1 1 0> | <0 1 -1> | 332.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 332.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 258.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 295.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.2 |
| CdS (mp-672) | <1 0 1> | <1 -1 -1> | 295.1 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 261.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.2 |
| Te2W (mp-22693) | <1 0 0> | <1 -1 -1> | 295.1 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.9 |
| TePb (mp-19717) | <1 0 0> | <1 -1 0> | 291.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 254.2 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 329.5 |
| Te2Mo (mp-602) | <1 1 0> | <1 -1 -1> | 295.1 |
| Te2Mo (mp-602) | <1 1 1> | <1 -1 -1> | 295.1 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.1 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 131.8 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 162.5 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 195.8 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 197.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 -1 1> | 266.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 332.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 147.9 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 211.9 |
| GaN (mp-804) | <1 1 0> | <0 1 -1> | 199.5 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 339.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 254.2 |
| KCl (mp-23193) | <1 0 0> | <1 -1 0> | 291.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 258.9 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 261.8 |
| CdS (mp-672) | <0 0 1> | <1 1 -1> | 248.0 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 260.2 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 197.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 258.9 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Zn2As2O7 (mp-779594) | 0.6119 | 0.000 | 3 |
| Cu5(PO5)2 (mp-27589) | 0.6532 | 0.000 | 3 |
| LiPO3 (mp-29195) | 0.5805 | 0.000 | 3 |
| Zn2P2O7 (mp-559319) | 0.5698 | 0.000 | 3 |
| Li2S2O7 (mp-1020013) | 0.6414 | 0.000 | 3 |
| Li2VP2O7 (mp-761313) | 0.3942 | 0.061 | 4 |
| Li2CoP2O7 (mp-31580) | 0.4487 | 0.027 | 4 |
| Li2CrP2O7 (mp-31735) | 0.4087 | 0.034 | 4 |
| Li2MnP2O7 (mp-31959) | 0.3820 | 0.024 | 4 |
| Li2SnP2O7 (mp-757946) | 0.4213 | 0.063 | 4 |
| NaLiZnP2O7 (mp-676483) | 0.6603 | 0.000 | 5 |
| KMg3AlSi3(O5F)2 (mp-684841) | 0.7438 | 0.222 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv O P Co |
Final Energy/Atom-6.6615 eV |
Corrected Energy-173.4551 eV
-173.4551 eV = -159.8751 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)