material
Na2TmPCO7
ID:
mp-767566
DOI:
10.17188/1297700
Final Magnetic Moment0.000 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-2.786 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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 ToTmPO4 + Na2CO3 |
Band Gap4.413 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
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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 307.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 241.3 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 241.3 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 267.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 318.8 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 184.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 160.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 255.1 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 241.3 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 258.9 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 258.9 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 184.2 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 343.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 184.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 332.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 148.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 295.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 148.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 148.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 255.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 184.2 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.1 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 318.8 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 241.3 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 147.1 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 184.2 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 184.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 111.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 258.9 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 318.8 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 222.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 122.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 332.9 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 184.2 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 255.1 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 241.3 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 343.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 148.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 148.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 343.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 241.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 307.0 |
| GaSe (mp-1943) | <0 0 1> | <0 1 1> | 307.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 61.4 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 184.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 221.9 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 245.1 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 258.9 |
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 |
|---|---|---|---|
| CaGaBO4 (mp-557855) | 0.6867 | 0.000 | 4 |
| MnZnPO5 (mvc-3247) | 0.6799 | 0.029 | 4 |
| Na2LuPCO7 (mp-767562) | 0.1069 | 0.016 | 5 |
| Na2ErPCO7 (mp-767573) | 0.0511 | 0.028 | 5 |
| Na2InPCO7 (mp-767521) | 0.1420 | 0.000 | 5 |
| Na2SiSbCO7 (mp-770978) | 0.1895 | 0.081 | 5 |
| Na2SnAsCO7 (mp-772495) | 0.2198 | 0.074 | 5 |
| Na2LiMnPCO7 (mp-764273) | 0.4953 | 0.084 | 6 |
| NaLiMnPCO7 (mp-763833) | 0.4811 | 0.062 | 6 |
| Na5LiFe2P2(CO7)2 (mp-769718) | 0.6300 | 0.000 | 6 |
| Na5LiMn2P2(CO7)2 (mp-773680) | 0.6232 | 0.273 | 6 |
| CuP2H8CN2O5 (mp-24145) | 0.5448 | 0.288 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Tm_3 P C O |
Final Energy/Atom-7.0742 eV |
Corrected Energy-179.3981 eV
Uncorrected energy = -169.7801 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -179.3981 eV
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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)