material
LiMn(PO3)4
ID:
mp-781681
DOI:
10.17188/1307531
Final Magnetic Moment4.000 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-2.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn(PO3)4 |
Band Gap1.082 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 219.0 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 105.2 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 219.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 123.1 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 292.0 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 210.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 219.0 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 292.0 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 246.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 173.0 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 219.0 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 292.0 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.4 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 219.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 219.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 292.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 219.0 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 123.1 |
| GaP (mp-2490) | <1 1 0> | <1 0 1> | 173.0 |
| GaP (mp-2490) | <1 1 1> | <1 0 -1> | 105.2 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 292.0 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 246.3 |
| SiC (mp-7631) | <1 1 1> | <0 0 1> | 246.3 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 292.0 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 292.0 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 173.0 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 123.1 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 123.1 |
| C (mp-66) | <1 1 1> | <1 0 0> | 292.0 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 219.0 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 219.0 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 173.0 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 123.1 |
| C (mp-48) | <1 0 0> | <1 0 1> | 173.0 |
| NaCl (mp-22862) | <1 1 1> | <1 0 0> | 219.0 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 246.3 |
| ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 173.0 |
| Si (mp-149) | <1 1 0> | <1 0 1> | 173.0 |
| Si (mp-149) | <1 1 1> | <1 0 -1> | 105.2 |
| CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 292.0 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 146.0 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 146.0 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 246.3 |
| SiC (mp-8062) | <1 1 1> | <1 0 0> | 292.0 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 241.4 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 219.0 |
| CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 120.7 |
| CsI (mp-614603) | <1 0 0> | <0 0 1> | 123.1 |
| CsI (mp-614603) | <1 1 0> | <1 0 1> | 173.0 |
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 |
|---|---|---|---|
| MnP2O7 (mp-540338) | 0.4889 | 0.036 | 3 |
| Ni(PO3)4 (mvc-14541) | 0.5550 | 0.097 | 3 |
| CrP2O7 (mp-704959) | 0.5078 | 0.081 | 3 |
| Ni(PO3)4 (mp-32343) | 0.5580 | 0.097 | 3 |
| MnP2O7 (mp-697691) | 0.4200 | 0.036 | 3 |
| LiCr(PO3)4 (mp-780439) | 0.2218 | 0.080 | 4 |
| LiV(PO3)4 (mp-763598) | 0.2578 | 0.071 | 4 |
| LiTi(PO3)4 (mp-758447) | 0.1859 | 0.097 | 4 |
| LiCr(PO3)4 (mp-777627) | 0.3978 | 0.085 | 4 |
| LiFe(PO3)4 (mp-762640) | 0.3392 | 0.076 | 4 |
| LiVP3HO10 (mp-853251) | 0.7167 | 0.042 | 5 |
| MnFeCo(PO4)3 (mp-764383) | 0.7115 | 0.039 | 5 |
| Ba2Ti2Si2O9F2 (mp-557968) | 0.7102 | 0.001 | 5 |
| LiVP3HO10 (mp-774404) | 0.7144 | 0.066 | 5 |
| LiMnH4(SO5)2 (mp-771543) | 0.7177 | 0.027 | 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 O |
Final Energy/Atom-7.0621 eV |
Corrected Energy-274.4505 eV
-274.4505 eV = -254.2339 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 3.3617 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)