material
Li3Co(BO2)5
ID:
mp-768669
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-2.593 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2B4O7 + LiBO2 + Co4B6O13 |
Band Gap3.038 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
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 196.7 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 217.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 304.3 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 224.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 304.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 304.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 260.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 173.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 304.3 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 243.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 196.7 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.3 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 268.6 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 304.0 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 304.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 243.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 262.3 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 182.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 264.1 |
| CdS (mp-672) | <1 1 0> | <0 1 1> | 149.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 224.3 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 224.1 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 264.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 268.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 66.0 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 224.1 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 333.0 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 298.7 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 196.7 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 304.0 |
| Ag (mp-124) | <1 0 0> | <0 1 1> | 224.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 196.7 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.9 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 266.4 |
| BN (mp-984) | <1 0 0> | <1 0 -1> | 268.6 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 260.8 |
| BN (mp-984) | <1 1 1> | <0 1 1> | 298.7 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 333.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 333.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 333.0 |
| MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 224.1 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 182.4 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 243.2 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 243.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 224.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 243.2 |
| MgO (mp-1265) | <1 0 0> | <1 -1 0> | 107.5 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 199.8 |
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 |
|---|---|---|---|
| Hg2SeO5 (mp-30123) | 0.6496 | 0.000 | 3 |
| Na2B4O7 (mp-17941) | 0.6476 | 0.000 | 3 |
| Li3Fe(BO2)5 (mp-761304) | 0.1333 | 0.048 | 4 |
| Li3V(BO2)5 (mp-770344) | 0.3288 | 0.061 | 4 |
| Li3Mn(BO2)5 (mp-771291) | 0.2405 | 0.045 | 4 |
| Na3Ca(BO2)5 (mp-614628) | 0.3213 | 0.001 | 4 |
| Li3Ni(BO2)5 (mp-771081) | 0.1481 | 0.062 | 4 |
| Li2MnAsCO7 (mp-771488) | 0.4964 | 0.025 | 5 |
| Li2FeAsCO7 (mp-771469) | 0.5211 | 0.024 | 5 |
| Li2CuAsCO7 (mp-770477) | 0.5366 | 0.044 | 5 |
| Li2FeSiCO7 (mp-772473) | 0.5180 | 0.093 | 5 |
| Li2MnPCO7 (mp-25563) | 0.4969 | 0.011 | 5 |
| Li12Cr3FeP4(CO7)4 (mp-767736) | 0.6819 | 0.067 | 6 |
| Li12Mn3CrP4(CO7)4 (mp-767734) | 0.6790 | 0.060 | 6 |
| KLiMnPCO7 (mp-764256) | 0.6641 | 0.000 | 6 |
| Li6MnCrP2(CO7)2 (mp-767287) | 0.6767 | 0.066 | 6 |
| NaLiMnPCO7 (mp-763833) | 0.5590 | 0.001 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co B O |
Final Energy/Atom-7.1513 eV |
Corrected Energy-289.5431 eV
-289.5431 eV = -271.7493 eV (uncorrected energy) - 14.0458 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)