material
Li3Mn2P2(CO7)2
ID:
mp-770269
DOI:
10.17188/1299643
Final Magnetic Moment14.000 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-2.273 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + MnPO4 + CO2 + Li3PO4 |
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 [1] |
HallP 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 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) | <1 0 0> | <0 0 1> | 215.6 |
| AlN (mp-661) | <1 0 0> | <1 1 -1> | 234.3 |
| GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 163.3 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 251.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 215.6 |
| CdS (mp-672) | <0 0 1> | <0 1 1> | 264.1 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 262.4 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 196.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 269.5 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 264.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 269.5 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 269.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 323.5 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 215.6 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 262.4 |
| Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 251.8 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 167.9 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 269.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 196.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 65.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 269.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 196.8 |
| CdTe (mp-406) | <1 0 0> | <0 1 1> | 88.0 |
| CdTe (mp-406) | <1 1 0> | <0 1 -1> | 245.0 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 -1> | 163.3 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 323.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 215.6 |
| MgO (mp-1265) | <1 0 0> | <0 1 -1> | 163.3 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 215.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 262.4 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 328.0 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 176.1 |
| C (mp-66) | <1 0 0> | <0 0 1> | 323.5 |
| C (mp-66) | <1 1 0> | <0 1 0> | 328.0 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 328.0 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 167.9 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 269.5 |
| Mg (mp-153) | <1 0 1> | <1 1 1> | 244.2 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 196.8 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 323.5 |
| LaF3 (mp-905) | <1 0 0> | <0 1 0> | 328.0 |
| InP (mp-20351) | <1 0 0> | <0 1 1> | 176.1 |
| TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 328.0 |
| Ni (mp-23) | <1 0 0> | <0 1 0> | 196.8 |
| InSb (mp-20012) | <1 0 0> | <0 1 1> | 88.0 |
| InSb (mp-20012) | <1 1 0> | <0 1 -1> | 245.0 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 269.5 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 213.6 |
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 |
|---|---|---|---|
| Li3V(SiO3)3 (mp-767592) | 0.7467 | 0.097 | 4 |
| MgSn3P3O13 (mvc-10263) | 0.7358 | 0.103 | 4 |
| LiMn2P2O9 (mp-1097049) | 0.7403 | 0.029 | 4 |
| Li3Mn2P2(CO7)2 (mp-770278) | 0.1576 | 0.033 | 5 |
| Li3Mn2P2(CO7)2 (mp-770243) | 0.2196 | 0.032 | 5 |
| Li3Mn2P2(CO7)2 (mp-770298) | 0.2746 | 0.029 | 5 |
| Li3Mn2P2(CO7)2 (mp-770263) | 0.1677 | 0.033 | 5 |
| Li3Mn2P2(CO7)2 (mp-770146) | 0.2304 | 0.030 | 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 P C O |
Final Energy/Atom-7.0208 eV |
Corrected Energy-349.3427 eV
-349.3427 eV = -322.9552 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 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)