material
Li2Mn3(BO3)3
ID:
mp-849233
DOI:
10.17188/1308158
Final Magnetic Moment14.001 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-2.460 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3BO5 + Mn3O4 + LiMnBO3 + Li3B7O12 |
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 [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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 329.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 276.2 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 220.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 246.6 |
| AlN (mp-661) | <1 0 0> | <0 1 -1> | 110.5 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 246.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 220.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 216.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 174.5 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 277.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 288.6 |
| GaN (mp-804) | <1 0 0> | <0 1 -1> | 165.7 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 247.3 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 144.4 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 246.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 197.3 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 345.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 247.3 |
| KCl (mp-23193) | <1 1 0> | <1 -1 0> | 174.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 220.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 261.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 220.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 277.9 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 90.0 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 220.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 220.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 277.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 246.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 247.3 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 345.2 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 329.8 |
| Ag (mp-124) | <1 1 1> | <0 1 1> | 216.6 |
| CdS (mp-672) | <1 0 0> | <1 -1 -1> | 283.6 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 220.9 |
| GaSe (mp-1943) | <0 0 1> | <1 -1 -1> | 189.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 345.2 |
| LiF (mp-1138) | <1 1 1> | <0 1 -1> | 331.4 |
| BN (mp-984) | <0 0 1> | <1 -1 -1> | 283.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 206.1 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 216.6 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 294.6 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 206.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 -1 1> | 196.9 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 294.6 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 220.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 246.6 |
| Ag (mp-124) | <1 0 0> | <0 1 -1> | 276.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 277.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 220.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 288.8 |
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 |
|---|---|---|---|
| Li6B4O9 (mp-768875) | 0.7408 | 0.063 | 3 |
| Na3CoO3 (mp-777919) | 0.6120 | 0.018 | 3 |
| Li6B4O9 (mp-1020024) | 0.7030 | 0.000 | 3 |
| Li3Mn4(BO3)4 (mp-849258) | 0.1185 | 0.040 | 4 |
| Li2Mn3(BO3)3 (mp-853200) | 0.1118 | 0.051 | 4 |
| Li2Mn3(BO3)3 (mp-851005) | 0.1267 | 0.043 | 4 |
| Li2Mn3(BO3)3 (mp-850980) | 0.1293 | 0.049 | 4 |
| Li2Mn3(BO3)3 (mp-777139) | 0.1247 | 0.047 | 4 |
| Li8MnFe7(BO3)8 (mp-850743) | 0.4682 | 0.001 | 5 |
| Li8Mn5Fe3(BO3)8 (mp-774976) | 0.4585 | 0.004 | 5 |
| Li8Mn3Fe5(BO3)8 (mp-779372) | 0.4685 | 0.002 | 5 |
| Li8Mn5Fe3(BO3)8 (mp-779268) | 0.4695 | 0.003 | 5 |
| Li4MnFe3(BO3)4 (mp-779783) | 0.4683 | 0.001 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv B O |
Final Energy/Atom-7.4239 eV |
Corrected Energy-275.1398 eV
-275.1398 eV = -252.4135 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 10.0851 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)