material
LiSb(PO3)4
ID:
mp-759419
DOI:
10.17188/1291418
Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.479 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSb(PO3)4 |
Band Gap4.116 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 |
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] |
|---|---|---|---|
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 96.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 289.0 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 289.0 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 124.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 313.0 |
| C (mp-66) | <1 0 0> | <0 0 1> | 192.7 |
| C (mp-66) | <1 1 0> | <0 1 0> | 313.0 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 192.7 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 289.0 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 289.0 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 192.7 |
| Ni (mp-23) | <1 0 0> | <0 1 0> | 234.7 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 192.7 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 96.3 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 252.8 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 192.7 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 289.0 |
| SiC (mp-11714) | <1 0 0> | <0 1 0> | 156.5 |
| Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 289.0 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 289.0 |
| ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 249.2 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 124.6 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 124.6 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 289.0 |
| CsI (mp-614603) | <1 0 0> | <0 0 1> | 192.7 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 183.4 |
| MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 313.0 |
| MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 192.7 |
| SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 192.7 |
| SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 289.0 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 313.0 |
| GaTe (mp-542812) | <0 0 1> | <0 0 1> | 289.0 |
| GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 289.0 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 289.0 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 78.2 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 192.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 96.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 313.0 |
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 |
|---|---|---|---|
| Zr(PO3)4 (mp-559219) | 0.5015 | 0.007 | 3 |
| Zr(PO3)4 (mp-557909) | 0.5429 | 0.000 | 3 |
| Sn(PO3)4 (mp-757495) | 0.4812 | 0.043 | 3 |
| Sb(PO3)4 (mp-26150) | 0.5009 | 0.056 | 3 |
| Sb(PO3)4 (mp-26952) | 0.5276 | 0.035 | 3 |
| LiBi(PO3)4 (mp-758966) | 0.1758 | 0.056 | 4 |
| Ba2CoSi2O7 (mp-618688) | 0.5378 | 0.001 | 4 |
| LiBi(PO3)4 (mp-673098) | 0.4976 | 0.041 | 4 |
| KThP3O10 (mp-559645) | 0.5723 | 0.000 | 4 |
| Ba2ZnSi2O7 (mp-558629) | 0.5343 | 0.000 | 4 |
| GdP4H4NO12 (mp-560412) | 0.6482 | 0.005 | 5 |
| KSmP3HO10 (mp-542266) | 0.6784 | 0.000 | 5 |
| RbPrP3HO10 (mp-601292) | 0.5670 | 0.035 | 5 |
| KYbP4(H4O9)2 (mp-722346) | 0.6894 | 0.192 | 5 |
| CsBaLiP2O7 (mp-1019708) | 0.6217 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O |
Final Energy/Atom-6.8385 eV |
Corrected Energy-263.0427 eV
-263.0427 eV = -246.1877 eV (uncorrected energy) - 16.8550 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)