material
MgMo3P3O13
ID:
mp-1041465
- Large change in a lattice parameter during relaxation.
- Large change in volume during relaxation.
Final Magnetic Moment9.001 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-2.485 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo2P3O11 + MoO2 + Mg3(PO4)2 + Mo |
Band Gap1.407 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 1 1> | 288.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 312.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 210.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 208.0 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 283.1 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 210.7 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 214.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 208.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 312.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 243.2 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 312.0 |
| CdS (mp-672) | <1 1 0> | <1 0 -1> | 239.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 312.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 140.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 312.0 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 260.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 188.7 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 243.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 239.5 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 243.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 156.0 |
| Ag (mp-124) | <1 1 1> | <1 0 -1> | 239.5 |
| GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 239.5 |
| GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 239.5 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 104.0 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 156.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 312.0 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 208.0 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 281.0 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 79.8 |
| C (mp-66) | <1 1 0> | <0 0 1> | 312.0 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 260.0 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 312.0 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 312.0 |
| Mg (mp-153) | <1 1 0> | <0 1 1> | 288.9 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 260.0 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 188.7 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 227.5 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 260.0 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 208.0 |
| Ni (mp-23) | <1 1 0> | <1 0 1> | 283.1 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 188.7 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 243.2 |
| MgO (mp-1265) | <1 1 1> | <0 1 0> | 243.2 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 243.2 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 239.5 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 156.0 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 260.0 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 312.0 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 227.5 |
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 |
|---|---|---|---|
| MnSiO3 (mp-647680) | 0.5876 | 0.306 | 3 |
| Ni6P7O24 (mp-504372) | 0.5896 | 0.016 | 3 |
| Mn7(PO4)6 (mp-770696) | 0.6660 | 0.008 | 3 |
| Cr4Si4O13 (mp-768078) | 0.6749 | 0.074 | 3 |
| Cr7(PO4)6 (mp-505154) | 0.6873 | 0.002 | 3 |
| MgCu3P3O13 (mvc-10262) | 0.2943 | 0.093 | 4 |
| ZnCu3P3O13 (mvc-10270) | 0.2918 | 0.098 | 4 |
| ZnCr3P3O13 (mvc-10541) | 0.2456 | 0.077 | 4 |
| MgP3W3O13 (mvc-10552) | 0.1638 | 0.179 | 4 |
| MgNi3P3O13 (mvc-10551) | 0.2652 | 0.125 | 4 |
| LiFeP2HO8 (mp-762277) | 0.7013 | 0.071 | 5 |
| Li7Cr3Co(PO4)6 (mp-780115) | 0.7296 | 0.073 | 5 |
| LiCrPO4F (mp-762791) | 0.7403 | 0.071 | 5 |
| Li3V2P4(HO8)2 (mp-781013) | 0.7494 | 0.023 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mg_pv Mo_pv P O |
Final Energy/Atom-7.2284 eV |
Corrected Energy-328.5799 eV
-328.5799 eV = -289.1343 eV (uncorrected energy) - 21.1860 eV (MP Advanced Correction) - 18.2595 eV (MP Anion 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)