material
Li2Mn3(BO3)3
ID:
mp-777247
DOI:
10.17188/1305003
Final Magnetic Moment14.003 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-2.447 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3BO5 + Mn3O4 + LiMnBO3 + Li3B7O12 |
Band Gap0.262 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 MauguinP32 [145] |
HallP 32 |
Point Group3 |
Crystal Systemtrigonal |
Electronic Structure
Band Structure
Density of States
sign indicates spin ↑ ↓
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 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> | 176.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 235.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 59.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 294.8 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.0 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 293.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 294.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 234.4 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 234.4 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 294.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 234.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 234.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 135.3 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 312.5 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 235.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 176.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 176.9 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 97.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 235.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 235.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 235.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 312.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 235.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 294.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 294.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 312.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 312.5 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 312.5 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 235.9 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 312.5 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 235.9 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 234.4 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 312.5 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 234.4 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 235.9 |
| Mg (mp-153) | <1 1 0> | <1 0 1> | 293.6 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 234.4 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 59.0 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 234.4 |
| C (mp-66) | <1 1 0> | <1 0 1> | 293.6 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 312.5 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 195.7 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 294.8 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 312.5 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 235.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| TiPN3 (mp-989613) | 0.6389 | 0.029 | 3 |
| Li3BS3 (mp-5614) | 0.6856 | 0.000 | 3 |
| Li6B4O9 (mp-768875) | 0.6946 | 0.063 | 3 |
| Na3CoO3 (mp-777919) | 0.6794 | 0.018 | 3 |
| Li6B4O9 (mp-1020024) | 0.5903 | 0.000 | 3 |
| Li2Mn3(BO3)3 (mp-850433) | 0.2191 | 0.074 | 4 |
| Li2Mn3(BO3)3 (mp-849566) | 0.1886 | 0.067 | 4 |
| Li2Mn3(BO3)3 (mp-777315) | 0.1912 | 0.066 | 4 |
| Li2Mn3(BO3)3 (mp-853272) | 0.1980 | 0.067 | 4 |
| Li2Mn3(BO3)3 (mp-849410) | 0.1925 | 0.065 | 4 |
| Li3Mn2Fe(BO3)3 (mp-780294) | 0.4474 | 0.002 | 5 |
| Li6Mn5Fe(BO3)6 (mp-779891) | 0.4453 | 0.000 | 5 |
| Li3Mn2Fe(BO3)3 (mp-778913) | 0.4444 | 0.002 | 5 |
| Li6Mn5Fe(BO3)6 (mp-780442) | 0.4474 | 0.000 | 5 |
| Li3Mn2Fe(BO3)3 (mp-774378) | 0.4419 | 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-7.4112 eV |
Corrected Energy-412.0593 eV
-412.0593 eV = -377.9698 eV (uncorrected energy) - 18.9618 eV (MP Anion Correction) - 15.1277 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)