material
NdP3(H4O5)3
ID:
mp-706408
DOI:
10.17188/1286179
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-1.973 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH3O4 + H2O + NdPO4 |
Band Gap4.371 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 189.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 189.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 189.1 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 209.0 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 189.1 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 189.1 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 189.1 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 209.0 |
| MoSe2 (mp-1634) | <1 1 0> | <1 0 -1> | 175.7 |
| Au (mp-81) | <1 1 0> | <1 0 0> | 149.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 209.0 |
| WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 175.7 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 189.1 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 149.6 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 189.1 |
| ZnO (mp-2133) | <0 0 1> | <1 0 0> | 149.6 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 175.7 |
| MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 189.1 |
| Ge (mp-32) | <1 1 0> | <1 0 1> | 189.1 |
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 |
|---|
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 P H O |
Final Energy/Atom-5.9587 eV |
Corrected Energy-781.0131 eV
-781.0131 eV = -738.8757 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 65331
Submitted by
User remarks:
- Neodymium cyclo-hexaphosphate dodecahydrate
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)