material
LiMn2(CO4)2
ID:
mp-762985
DOI:
10.17188/1293087
Final Magnetic Moment28.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-1.884 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + CO2 + MnO2 + Li2CO3 |
Band Gap0.469 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 259.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 237.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 118.5 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 168.5 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 259.3 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 118.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 177.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 296.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 206.6 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 59.3 |
| KCl (mp-23193) | <1 1 1> | <1 0 1> | 144.5 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 296.3 |
| TePb (mp-19717) | <1 0 0> | <1 0 -1> | 86.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 299.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.8 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 86.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 237.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 59.3 |
| TePb (mp-19717) | <1 1 1> | <1 0 1> | 144.5 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 259.3 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 177.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 296.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 177.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 237.1 |
| LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 259.3 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 296.3 |
| CdTe (mp-406) | <1 0 0> | <1 0 -1> | 86.4 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 259.3 |
| LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 259.3 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 237.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 296.3 |
| SiC (mp-7631) | <1 0 0> | <1 0 1> | 144.5 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 86.4 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 103.3 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 177.8 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 296.3 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.8 |
| C (mp-66) | <1 0 0> | <0 1 0> | 239.4 |
| C (mp-66) | <1 1 0> | <0 1 0> | 299.3 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 296.3 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 237.1 |
| InP (mp-20351) | <1 0 0> | <1 0 -1> | 172.9 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 299.3 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 118.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 299.3 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 259.3 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 296.3 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 237.1 |
| InSb (mp-20012) | <1 0 0> | <1 0 -1> | 86.4 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 296.3 |
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 |
|---|---|---|---|
| InHSeO4 (mp-560404) | 0.6046 | 0.000 | 4 |
| LiMn2(CO4)2 (mp-762184) | 0.2095 | 0.069 | 4 |
| LiV(CO3)2 (mp-763116) | 0.5954 | 0.031 | 4 |
| LiV2(CO4)2 (mp-763553) | 0.4132 | 0.099 | 4 |
| Li2V(CO3)2 (mp-765106) | 0.4817 | 0.090 | 4 |
| Mg2B2O5 (mp-5547) | 0.5366 | 0.000 | 3 |
| Mg2B2O5 (mp-18256) | 0.5515 | 0.000 | 3 |
| Fe2B2O5 (mp-19333) | 0.5166 | 0.000 | 3 |
| Co2B2O5 (mp-510055) | 0.5390 | 0.031 | 3 |
| Mg2B2O5 (mp-560772) | 0.5339 | 0.002 | 3 |
| NaCoAsCO7 (mp-772678) | 0.7231 | 0.035 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points4 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv C O |
Final Energy/Atom-7.2060 eV |
Corrected Energy-410.6322 eV
-410.6322 eV = -374.7121 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 13.4468 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)