material
Na2CoP2O7
ID:
mp-1013911
DOI:
10.17188/1330435
Final Magnetic Moment6.000 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-2.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCoPO4 + NaPO3 |
Band Gap3.068 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 MauguinP421m [113] |
HallP 4 2ab |
Point Group42m |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <0 0 1> | 185.8 |
| C (mp-48) | <1 0 0> | <1 0 0> | 243.0 |
| C (mp-48) | <1 0 1> | <1 0 1> | 296.0 |
| C (mp-48) | <1 1 0> | <1 0 0> | 202.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 286.4 |
| C (mp-48) | <1 1 1> | <1 0 1> | 296.0 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 309.7 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 309.7 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 81.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 309.7 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 168.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 57.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 286.4 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 283.6 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 81.0 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 286.4 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 283.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 309.7 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 324.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 309.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 296.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 222.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 283.6 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 162.0 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 296.0 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 121.5 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 296.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 283.6 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 202.5 |
| GaSe (mp-1943) | <1 0 1> | <1 0 0> | 283.6 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 296.0 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 243.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 57.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 283.6 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 185.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 253.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 185.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 309.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 324.1 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 283.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 202.5 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 121.5 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 222.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2ZnSi2O7 (mp-6227) | 0.2091 | 0.016 | 4 |
| Na2LiBe2F7 (mp-12240) | 0.1639 | 0.000 | 4 |
| Eu2MgSi2O7 (mp-982662) | 0.2113 | 0.000 | 4 |
| Ca2MgSi2O7 (mp-6094) | 0.2120 | 0.023 | 4 |
| Sr2MgSi2O7 (mp-6564) | 0.2142 | 0.000 | 4 |
| BaWN3 (mp-989622) | 0.6822 | 0.000 | 3 |
| Sb(PO3)4 (mp-26952) | 0.6729 | 0.035 | 3 |
| BiPO4 (mp-558798) | 0.6588 | 0.000 | 3 |
| LuP5O14 (mp-773020) | 0.6680 | 0.013 | 3 |
| Lu2P4O13 (mp-773016) | 0.6844 | 0.061 | 3 |
| K2BiPWO8 (mp-566769) | 0.6472 | 0.001 | 5 |
| K2BiMoPO8 (mp-566924) | 0.6374 | 0.000 | 5 |
| Ba2ZnGe2S6O (mp-17244) | 0.4355 | 0.000 | 5 |
| SrZnP2(HO4)2 (mp-697018) | 0.6427 | 0.850 | 5 |
| YbNa2MoPO8 (mp-579927) | 0.6788 | 0.012 | 5 |
| Li2Ca3Be3Si3(O6F)2 (mp-560036) | 0.6851 | 0.000 | 6 |
| NaCaBeSi2O6F (mp-560721) | 0.7073 | 0.000 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points9 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co P O |
Final Energy/Atom-6.5149 eV |
Corrected Energy-169.9366 eV
-169.9366 eV = -156.3565 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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User remarks:
- MP user submission
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)