material
Mn4P4O13
ID:
mp-675297
Final Magnetic Moment20.000 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-2.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3(PO4)2 + Mn2P2O7 + MnP4 |
Band Gap3.587 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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 247.9 |
| AlN (mp-661) | <1 0 0> | <1 -1 0> | 188.7 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 297.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 347.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 347.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 347.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.5 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 347.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 347.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 347.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 247.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 347.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 347.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 347.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 347.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 347.1 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 247.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 247.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 347.1 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 347.1 |
| SiC (mp-7631) | <1 1 1> | <0 0 1> | 247.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 347.1 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 148.7 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 148.7 |
| C (mp-66) | <1 1 0> | <0 0 1> | 297.5 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 297.5 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 347.1 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 347.1 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 347.1 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 347.1 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 297.5 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 297.5 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 347.1 |
| SiC (mp-11714) | <1 0 0> | <1 -1 0> | 188.7 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 347.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 297.5 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 347.1 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 347.1 |
| Si (mp-149) | <1 1 0> | <0 0 1> | 347.1 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 247.9 |
| C (mp-48) | <1 0 0> | <0 0 1> | 247.9 |
| C (mp-48) | <1 1 1> | <0 0 1> | 347.1 |
| WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 297.5 |
| C (mp-48) | <0 0 1> | <0 0 1> | 347.1 |
| ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 198.3 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 138.1 |
| ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 138.1 |
| ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 198.3 |
| ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 198.3 |
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 |
|---|---|---|---|
| V2P2O7 (mp-768063) | 0.4278 | 0.030 | 3 |
| Ni2P2O7 (mp-565747) | 0.4424 | 0.003 | 3 |
| Ni2P2O7 (mp-18819) | 0.4409 | 0.009 | 3 |
| Co2P2O7 (mp-24860) | 0.4532 | 0.006 | 3 |
| V2P2O7 (mp-768024) | 0.4467 | 0.025 | 3 |
| LiBiP2O7 (mp-759568) | 0.4929 | 0.060 | 4 |
| LiVP2O7 (mp-766613) | 0.3652 | 0.031 | 4 |
| LiCrP2O7 (mp-777633) | 0.3506 | 0.030 | 4 |
| SrV2P2O9 (mp-25797) | 0.5564 | 0.040 | 4 |
| LiFeP2O7 (mp-687079) | 0.4526 | 0.208 | 4 |
| CaVNiP2O9 (mp-25785) | 0.5458 | 0.161 | 5 |
| CaCrNiP2O9 (mvc-8343) | 0.5632 | 0.027 | 5 |
| MgTiNiP2O9 (mvc-8165) | 0.5661 | 0.060 | 5 |
| VZnNiP2O9 (mvc-8267) | 0.5597 | 0.050 | 5 |
| MgVNiP2O9 (mvc-8271) | 0.5553 | 0.127 | 5 |
| Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.7405 | 0.173 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P O |
Final Energy/Atom-7.5848 eV |
Corrected Energy-700.5332 eV
-700.5332 eV = -637.1205 eV (uncorrected energy) - 36.5191 eV (MP Anion Correction) - 26.8936 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)